[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

C35H42O8 — CID 88849520

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)butoxy]cyclohexa-1,3-diene-1-carboxylate
SMILESC=CC(=O)OC(CCC)OC1=CC=C(C2=CC=C(OC(=O)C3=CC=C(OC(CCC)C4CC(=C)C(=O)O4)CC3)CC2)CC1
InChIInChI=1S/C35H42O8/c1-5-8-30(31-22-23(4)34(37)42-31)39-27-20-14-26(15-21-27)35(38)41-29-18-12-25(13-19-29)24-10-16-28(17-11-24)40-33(9-6-2)43-32(36)7-3/h7,10,12,14,16,18,20,30-31,33H,3-6,8-9,11,13,15,17,19,21-22H2,1-2H3
InChIKeyHJSMMHMLISRNJQ-UHFFFAOYSA-N
MW590.71 g/mol
LogP7.27
Rot. Bonds14

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)butoxy]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)butoxy]cyclohexa-1,3-diene-1-carboxylate (PubChem CID 88849520) has the molecular formula C35H42O8 and a molecular weight of 590.71 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)butoxy]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)butoxy]cyclohexa-1,3-diene-1-carboxylate
PubChem CID88849520
Molecular FormulaC35H42O8
Molecular Weight590.71 g/mol
Exact Mass590.29
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)butoxy]cyclohexa-1,3-diene-1-carboxylate
SMILESC=CC(=O)OC(CCC)OC1=CC=C(C2=CC=C(OC(=O)C3=CC=C(OC(CCC)C4CC(=C)C(=O)O4)CC3)CC2)CC1
InChIInChI=1S/C35H42O8/c1-5-8-30(31-22-23(4)34(37)42-31)39-27-20-14-26(15-21-27)35(38)41-29-18-12-25(13-19-29)24-10-16-28(17-11-24)40-33(9-6-2)43-32(36)7-3/h7,10,12,14,16,18,20,30-31,33H,3-6,8-9,11,13,15,17,19,21-22H2,1-2H3
InChIKeyHJSMMHMLISRNJQ-UHFFFAOYSA-N
XLogP7.27
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.71
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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)octoxy]cyclohexa-1,3-diene-1-carboxylate
CID 88849544
[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
3-methylidene-5-[4-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]phenyl]oxolan-2-one
CID 89178493
1-(4-acetylphenoxy)butyl prop-2-enoate
CID 59237709
1-naphthalen-1-yloxybutyl prop-2-enoate
CID 70262024
[4-(1-prop-2-enoyloxypentoxy)phenyl] 4-prop-2-enoylbenzoate
CID 89276913
1-[4-[4-[4-(1-prop-2-enoyloxybutoxy)phenyl]buta-1,3-diynyl]phenoxy]butyl prop-2-enoate
CID 89053451
1-cyclohexylbutyl 2-ethenylbenzoate
CID 174632466
[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoate
CID 88849498
[4-(1-prop-2-enoyloxyoctoxy)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate
CID 88849566
1-prop-2-enoyloxyheptyl prop-2-enoate
CID 54470865

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)butoxy]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)butoxy]cyclohexa-1,3-diene-1-carboxylate (CID 88849520) 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)butoxy]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)butoxy]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)butoxy]cyclohexa-1,3-diene-1-carboxylate is C=CC(=O)OC(CCC)OC1=CC=C(C2=CC=C(OC(=O)C3=CC=C(OC(CCC)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)butoxy]cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is HJSMMHMLISRNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O8/c1-5-8-30(31-22-23(4)34(37)42-31)39-27-20-14-26(15-21-27)35(38)41-29-18-12-25(13-19-29)24-10-16-28(17-11-24)40-33(9-6-2)43-32(36)7-3/h7,10,12,14,16,18,20,30-31,33H,3-6,8-9,11,13,15,17,19,21-22H2,1-2H3.
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)butoxy]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)butoxy]cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 590.71 g/mol, XLogP of 7.27, 14 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)butoxy]cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 88849520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).