[4-(1-prop-2-enoyloxyhexa-1,2,3,4,5-pentaenyl)phenyl] 4-[[4-[6-(2-methylprop-2-enoyloxy)hexa-1,3,5-triynyl]phenoxy]methoxy]cyclohexane-1-carboxylate

C39H30O8 — CID 118423679

IUPAC[4-(1-prop-2-enoyloxyhexa-1,2,3,4,5-pentaenyl)phenyl] 4-[[4-[6-(2-methylprop-2-enoyloxy)hexa-1,3,5-triynyl]phenoxy]methoxy]cyclohexane-1-carboxylate
SMILESC=C=C=C=C=C(OC(=O)C=C)c1ccc(OC(=O)C2CCC(OCOc3ccc(C#CC#CC#COC(=O)C(=C)C)cc3)CC2)cc1
InChIInChI=1S/C39H30O8/c1-5-7-10-14-36(47-37(40)6-2)31-17-25-35(26-18-31)46-39(42)32-19-23-34(24-20-32)45-28-44-33-21-15-30(16-22-33)13-11-8-9-12-27-43-38(41)29(3)4/h6,15-18,21-22,25-26,32,34H,1-3,19-20,23-24,28H2,4H3
InChIKeyORAQLCMWMBPJNE-UHFFFAOYSA-N
MW626.66 g/mol
LogP5.96
Rot. Bonds10

About [4-(1-prop-2-enoyloxyhexa-1,2,3,4,5-pentaenyl)phenyl] 4-[[4-[6-(2-methylprop-2-enoyloxy)hexa-1,3,5-triynyl]phenoxy]methoxy]cyclohexane-1-carboxylate

[4-(1-prop-2-enoyloxyhexa-1,2,3,4,5-pentaenyl)phenyl] 4-[[4-[6-(2-methylprop-2-enoyloxy)hexa-1,3,5-triynyl]phenoxy]methoxy]cyclohexane-1-carboxylate (PubChem CID 118423679) has the molecular formula C39H30O8 and a molecular weight of 626.66 g/mol. Its IUPAC name is [4-(1-prop-2-enoyloxyhexa-1,2,3,4,5-pentaenyl)phenyl] 4-[[4-[6-(2-methylprop-2-enoyloxy)hexa-1,3,5-triynyl]phenoxy]methoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(1-prop-2-enoyloxyhexa-1,2,3,4,5-pentaenyl)phenyl] 4-[[4-[6-(2-methylprop-2-enoyloxy)hexa-1,3,5-triynyl]phenoxy]methoxy]cyclohexane-1-carboxylate
PubChem CID118423679
Molecular FormulaC39H30O8
Molecular Weight626.66 g/mol
Exact Mass626.19
IUPAC Name[4-(1-prop-2-enoyloxyhexa-1,2,3,4,5-pentaenyl)phenyl] 4-[[4-[6-(2-methylprop-2-enoyloxy)hexa-1,3,5-triynyl]phenoxy]methoxy]cyclohexane-1-carboxylate
SMILESC=C=C=C=C=C(OC(=O)C=C)c1ccc(OC(=O)C2CCC(OCOc3ccc(C#CC#CC#COC(=O)C(=C)C)cc3)CC2)cc1
InChIInChI=1S/C39H30O8/c1-5-7-10-14-36(47-37(40)6-2)31-17-25-35(26-18-31)46-39(42)32-19-23-34(24-20-32)45-28-44-33-21-15-30(16-22-33)13-11-8-9-12-27-43-38(41)29(3)4/h6,15-18,21-22,25-26,32,34H,1-3,19-20,23-24,28H2,4H3
InChIKeyORAQLCMWMBPJNE-UHFFFAOYSA-N
XLogP5.96
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.66
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(prop-2-enoyloxymethoxy)cyclohexanecarbonyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate
CID 89116660
[4-[2-[6-(9-prop-2-enoyloxynonoxy)naphthalen-2-yl]ethynyl]phenyl] 4-(9-prop-2-enoyloxynonoxy)cyclohexane-1-carboxylate
CID 139527246
4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 131973726
[9-ethyl-7-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;bis([9-methyl-7-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate);bis([9-methyl-7-[[4-(prop-2-enoyloxymethyl)cyclohexyl]oxymethoxy]-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate)
CID 160762994
[4-[[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]oxymethoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate
CID 59791083
[4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-buta-1,3-dien-2-yloxypropoxy)cyclohexane-1-carboxylate
CID 88877914
[4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145403600
[4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 153066208
CID 159386596
CID 159386596
[4-[4-[6-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]hexoxy]cyclohexanecarbonyl]oxyphenyl] 4-hexoxybenzoate
CID 58019592
[4-[2-[2,6-dimethyl-3,5-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenoxy]methyl 2-methylprop-2-enoate
CID 118605445
[5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605589

Frequently Asked Questions

What is the IUPAC name of [4-(1-prop-2-enoyloxyhexa-1,2,3,4,5-pentaenyl)phenyl] 4-[[4-[6-(2-methylprop-2-enoyloxy)hexa-1,3,5-triynyl]phenoxy]methoxy]cyclohexane-1-carboxylate?
The IUPAC name of [4-(1-prop-2-enoyloxyhexa-1,2,3,4,5-pentaenyl)phenyl] 4-[[4-[6-(2-methylprop-2-enoyloxy)hexa-1,3,5-triynyl]phenoxy]methoxy]cyclohexane-1-carboxylate (CID 118423679) is [4-(1-prop-2-enoyloxyhexa-1,2,3,4,5-pentaenyl)phenyl] 4-[[4-[6-(2-methylprop-2-enoyloxy)hexa-1,3,5-triynyl]phenoxy]methoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(1-prop-2-enoyloxyhexa-1,2,3,4,5-pentaenyl)phenyl] 4-[[4-[6-(2-methylprop-2-enoyloxy)hexa-1,3,5-triynyl]phenoxy]methoxy]cyclohexane-1-carboxylate?
The canonical SMILES for [4-(1-prop-2-enoyloxyhexa-1,2,3,4,5-pentaenyl)phenyl] 4-[[4-[6-(2-methylprop-2-enoyloxy)hexa-1,3,5-triynyl]phenoxy]methoxy]cyclohexane-1-carboxylate is C=C=C=C=C=C(OC(=O)C=C)c1ccc(OC(=O)C2CCC(OCOc3ccc(C#CC#CC#COC(=O)C(=C)C)cc3)CC2)cc1.
What is the InChIKey of [4-(1-prop-2-enoyloxyhexa-1,2,3,4,5-pentaenyl)phenyl] 4-[[4-[6-(2-methylprop-2-enoyloxy)hexa-1,3,5-triynyl]phenoxy]methoxy]cyclohexane-1-carboxylate?
The InChIKey is ORAQLCMWMBPJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30O8/c1-5-7-10-14-36(47-37(40)6-2)31-17-25-35(26-18-31)46-39(42)32-19-23-34(24-20-32)45-28-44-33-21-15-30(16-22-33)13-11-8-9-12-27-43-38(41)29(3)4/h6,15-18,21-22,25-26,32,34H,1-3,19-20,23-24,28H2,4H3.
What are the key properties of [4-(1-prop-2-enoyloxyhexa-1,2,3,4,5-pentaenyl)phenyl] 4-[[4-[6-(2-methylprop-2-enoyloxy)hexa-1,3,5-triynyl]phenoxy]methoxy]cyclohexane-1-carboxylate?
[4-(1-prop-2-enoyloxyhexa-1,2,3,4,5-pentaenyl)phenyl] 4-[[4-[6-(2-methylprop-2-enoyloxy)hexa-1,3,5-triynyl]phenoxy]methoxy]cyclohexane-1-carboxylate has a molecular weight of 626.66 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-prop-2-enoyloxyhexa-1,2,3,4,5-pentaenyl)phenyl] 4-[[4-[6-(2-methylprop-2-enoyloxy)hexa-1,3,5-triynyl]phenoxy]methoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 118423679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).