(4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate

C35H46O7 — CID 21461602

IUPAC(4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate
SMILESC=CC(=O)OCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC3CCCCC3)cc2)cc1
InChIInChI=1S/C35H46O7/c1-2-33(36)40-27-15-10-8-6-4-3-5-7-9-14-26-39-30-22-18-28(19-23-30)35(38)42-32-24-20-29(21-25-32)34(37)41-31-16-12-11-13-17-31/h2,18-25,31H,1,3-17,26-27H2
InChIKeyQIGUGBNYMPFKDM-UHFFFAOYSA-N
MW578.75 g/mol
LogP8.40
Rot. Bonds19

About (4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate

(4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate (PubChem CID 21461602) has the molecular formula C35H46O7 and a molecular weight of 578.75 g/mol. Its IUPAC name is (4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate.

Molecular Properties

Compound Name(4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate
PubChem CID21461602
Molecular FormulaC35H46O7
Molecular Weight578.75 g/mol
Exact Mass578.32
IUPAC Name(4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate
SMILESC=CC(=O)OCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC3CCCCC3)cc2)cc1
InChIInChI=1S/C35H46O7/c1-2-33(36)40-27-15-10-8-6-4-3-5-7-9-14-26-39-30-22-18-28(19-23-30)35(38)42-32-24-20-29(21-25-32)34(37)41-31-16-12-11-13-17-31/h2,18-25,31H,1,3-17,26-27H2
InChIKeyQIGUGBNYMPFKDM-UHFFFAOYSA-N
XLogP8.40
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.75
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
4-O-cyclohexyl 1-O-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylphenoxy]hexyl] 2-methylidenebutanedioate
CID 154625142
4-O-cyclohexyl 1-O-[6-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]phenoxy]hexyl] 2-methylidenebutanedioate
CID 154625178
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
[(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate
CID 54429328
[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 137454130
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(2-ethenoxyethoxy)benzoate
CID 15390036
[4-[4-(4-formyloxybenzoyl)oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 58898426

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate?
The IUPAC name of (4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate (CID 21461602) is (4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate.
What is the SMILES notation for (4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate?
The canonical SMILES for (4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate is C=CC(=O)OCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC3CCCCC3)cc2)cc1.
What is the InChIKey of (4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate?
The InChIKey is QIGUGBNYMPFKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O7/c1-2-33(36)40-27-15-10-8-6-4-3-5-7-9-14-26-39-30-22-18-28(19-23-30)35(38)42-32-24-20-29(21-25-32)34(37)41-31-16-12-11-13-17-31/h2,18-25,31H,1,3-17,26-27H2.
What are the key properties of (4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate?
(4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate has a molecular weight of 578.75 g/mol, XLogP of 8.40, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate is sourced from PubChem (CID 21461602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).