[4-[4-(1-prop-2-enoyloxybutoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 4-[1-(4-methylidene-5-oxooxolan-2-yl)octoxy]cyclohexa-1,3-diene-1-carboxylate

C39H50O8 — CID 88849544

IUPAC[4-[4-(1-prop-2-enoyloxybutoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 4-[1-(4-methylidene-5-oxooxolan-2-yl)octoxy]cyclohexa-1,3-diene-1-carboxylate
SMILESC=CC(=O)OC(CCC)OC1=CC=C(C2=CC=C(OC(=O)C3=CC=C(OC(CCCCCCC)C4CC(=C)C(=O)O4)CC3)CC2)CC1
InChIInChI=1S/C39H50O8/c1-5-8-9-10-11-13-34(35-26-27(4)38(41)46-35)43-31-24-18-30(19-25-31)39(42)45-33-22-16-29(17-23-33)28-14-20-32(21-15-28)44-37(12-6-2)47-36(40)7-3/h7,14,16,18,20,22,24,34-35,37H,3-6,8-13,15,17,19,21,23,25-26H2,1-2H3
InChIKeySMUFMUMHTMGNMK-UHFFFAOYSA-N
MW646.82 g/mol
LogP8.83
Rot. Bonds18

About [4-[4-(1-prop-2-enoyloxybutoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 4-[1-(4-methylidene-5-oxooxolan-2-yl)octoxy]cyclohexa-1,3-diene-1-carboxylate

[4-[4-(1-prop-2-enoyloxybutoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 4-[1-(4-methylidene-5-oxooxolan-2-yl)octoxy]cyclohexa-1,3-diene-1-carboxylate (PubChem CID 88849544) has the molecular formula C39H50O8 and a molecular weight of 646.82 g/mol. Its IUPAC name is [4-[4-(1-prop-2-enoyloxybutoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 4-[1-(4-methylidene-5-oxooxolan-2-yl)octoxy]cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Name[4-[4-(1-prop-2-enoyloxybutoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 4-[1-(4-methylidene-5-oxooxolan-2-yl)octoxy]cyclohexa-1,3-diene-1-carboxylate
PubChem CID88849544
Molecular FormulaC39H50O8
Molecular Weight646.82 g/mol
Exact Mass646.35
IUPAC Name[4-[4-(1-prop-2-enoyloxybutoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 4-[1-(4-methylidene-5-oxooxolan-2-yl)octoxy]cyclohexa-1,3-diene-1-carboxylate
SMILESC=CC(=O)OC(CCC)OC1=CC=C(C2=CC=C(OC(=O)C3=CC=C(OC(CCCCCCC)C4CC(=C)C(=O)O4)CC3)CC2)CC1
InChIInChI=1S/C39H50O8/c1-5-8-9-10-11-13-34(35-26-27(4)38(41)46-35)43-31-24-18-30(19-25-31)39(42)45-33-22-16-29(17-23-33)28-14-20-32(21-15-28)44-37(12-6-2)47-36(40)7-3/h7,14,16,18,20,22,24,34-35,37H,3-6,8-13,15,17,19,21,23,25-26H2,1-2H3
InChIKeySMUFMUMHTMGNMK-UHFFFAOYSA-N
XLogP8.83
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.82
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(1-prop-2-enoyloxybutoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 4-[1-(4-methylidene-5-oxooxolan-2-yl)butoxy]cyclohexa-1,3-diene-1-carboxylate
CID 88849520
[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxydodec-1-en-5-yl)oxycyclohexa-1,3-diene-1-carboxylate
CID 88849545
3-methylidene-5-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]oxolan-2-one
CID 88989982
1-prop-2-enoyloxydocosyl prop-2-enoate
CID 168863323
1-prop-2-enoyloxyheptyl prop-2-enoate
CID 54470865
3-methylidene-5-[4-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]phenyl]oxolan-2-one
CID 89178493
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxyundec-1-en-5-yl)oxycyclohexa-1,3-diene-1-carboxylate
CID 88849517
(4-methyl-5-prop-2-enoyloxypentacosan-6-yl) prop-2-enoate
CID 174315980
[4-(1-prop-2-enoyloxyoctoxy)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate
CID 88849566
tridecan-5-yl prop-2-enoate
CID 141073146
1-hydroxyoctyl prop-2-enoate
CID 22340227
[4-[(4-hexoxyphenyl)methoxy]phenyl] 4-(1-prop-2-enoyloxyhexoxy)benzoate
CID 122424910

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1-prop-2-enoyloxybutoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 4-[1-(4-methylidene-5-oxooxolan-2-yl)octoxy]cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of [4-[4-(1-prop-2-enoyloxybutoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 4-[1-(4-methylidene-5-oxooxolan-2-yl)octoxy]cyclohexa-1,3-diene-1-carboxylate (CID 88849544) is [4-[4-(1-prop-2-enoyloxybutoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 4-[1-(4-methylidene-5-oxooxolan-2-yl)octoxy]cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for [4-[4-(1-prop-2-enoyloxybutoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 4-[1-(4-methylidene-5-oxooxolan-2-yl)octoxy]cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for [4-[4-(1-prop-2-enoyloxybutoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 4-[1-(4-methylidene-5-oxooxolan-2-yl)octoxy]cyclohexa-1,3-diene-1-carboxylate is C=CC(=O)OC(CCC)OC1=CC=C(C2=CC=C(OC(=O)C3=CC=C(OC(CCCCCCC)C4CC(=C)C(=O)O4)CC3)CC2)CC1.
What is the InChIKey of [4-[4-(1-prop-2-enoyloxybutoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 4-[1-(4-methylidene-5-oxooxolan-2-yl)octoxy]cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is SMUFMUMHTMGNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50O8/c1-5-8-9-10-11-13-34(35-26-27(4)38(41)46-35)43-31-24-18-30(19-25-31)39(42)45-33-22-16-29(17-23-33)28-14-20-32(21-15-28)44-37(12-6-2)47-36(40)7-3/h7,14,16,18,20,22,24,34-35,37H,3-6,8-13,15,17,19,21,23,25-26H2,1-2H3.
What are the key properties of [4-[4-(1-prop-2-enoyloxybutoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 4-[1-(4-methylidene-5-oxooxolan-2-yl)octoxy]cyclohexa-1,3-diene-1-carboxylate?
[4-[4-(1-prop-2-enoyloxybutoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 4-[1-(4-methylidene-5-oxooxolan-2-yl)octoxy]cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 646.82 g/mol, XLogP of 8.83, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1-prop-2-enoyloxybutoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 4-[1-(4-methylidene-5-oxooxolan-2-yl)octoxy]cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 88849544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).