1-cyclohexa-1,3-dien-1-yl-10-ethylidene-13-methyl-11-methylidene-8-phenyl-7,9-di(propan-2-ylidene)-6-[1-(4-prop-2-ynylcyclohex-2-en-1-yl)octan-4-yl]tetradeca-4,13-dien-3-ol

C53H74O — CID 91139118

IUPAC1-cyclohexa-1,3-dien-1-yl-10-ethylidene-13-methyl-11-methylidene-8-phenyl-7,9-di(propan-2-ylidene)-6-[1-(4-prop-2-ynylcyclohex-2-en-1-yl)octan-4-yl]tetradeca-4,13-dien-3-ol
SMILESC#CCC1C=CC(CCCC(CCCC)C(C=CC(O)CCC2=CC=CCC2)C(=C(C)C)C(C(C(=CC)C(=C)CC(=C)C)=C(C)C)c2ccccc2)CC1
InChIInChI=1S/C53H74O/c1-11-14-26-46(29-21-25-45-32-30-43(22-12-2)31-33-45)50(37-36-48(54)35-34-44-23-17-15-18-24-44)52(41(8)9)53(47-27-19-16-20-28-47)51(40(6)7)49(13-3)42(10)38-39(4)5/h2,13,15-17,19-20,23,27-28,30,32,36-37,43,45-46,48,50,53-54H,4,10-11,14,18,21-22,24-26,29,31,33-35,38H2,1,3,5-9H3
InChIKeyXFIAWGSTZNOVGZ-UHFFFAOYSA-N
MW727.17 g/mol
LogP15.08
Rot. Bonds22

About 1-cyclohexa-1,3-dien-1-yl-10-ethylidene-13-methyl-11-methylidene-8-phenyl-7,9-di(propan-2-ylidene)-6-[1-(4-prop-2-ynylcyclohex-2-en-1-yl)octan-4-yl]tetradeca-4,13-dien-3-ol

1-cyclohexa-1,3-dien-1-yl-10-ethylidene-13-methyl-11-methylidene-8-phenyl-7,9-di(propan-2-ylidene)-6-[1-(4-prop-2-ynylcyclohex-2-en-1-yl)octan-4-yl]tetradeca-4,13-dien-3-ol (PubChem CID 91139118) has the molecular formula C53H74O and a molecular weight of 727.17 g/mol. Its IUPAC name is 1-cyclohexa-1,3-dien-1-yl-10-ethylidene-13-methyl-11-methylidene-8-phenyl-7,9-di(propan-2-ylidene)-6-[1-(4-prop-2-ynylcyclohex-2-en-1-yl)octan-4-yl]tetradeca-4,13-dien-3-ol.

Molecular Properties

Compound Name1-cyclohexa-1,3-dien-1-yl-10-ethylidene-13-methyl-11-methylidene-8-phenyl-7,9-di(propan-2-ylidene)-6-[1-(4-prop-2-ynylcyclohex-2-en-1-yl)octan-4-yl]tetradeca-4,13-dien-3-ol
PubChem CID91139118
Molecular FormulaC53H74O
Molecular Weight727.17 g/mol
Exact Mass726.57
IUPAC Name1-cyclohexa-1,3-dien-1-yl-10-ethylidene-13-methyl-11-methylidene-8-phenyl-7,9-di(propan-2-ylidene)-6-[1-(4-prop-2-ynylcyclohex-2-en-1-yl)octan-4-yl]tetradeca-4,13-dien-3-ol
SMILESC#CCC1C=CC(CCCC(CCCC)C(C=CC(O)CCC2=CC=CCC2)C(=C(C)C)C(C(C(=CC)C(=C)CC(=C)C)=C(C)C)c2ccccc2)CC1
InChIInChI=1S/C53H74O/c1-11-14-26-46(29-21-25-45-32-30-43(22-12-2)31-33-45)50(37-36-48(54)35-34-44-23-17-15-18-24-44)52(41(8)9)53(47-27-19-16-20-28-47)51(40(6)7)49(13-3)42(10)38-39(4)5/h2,13,15-17,19-20,23,27-28,30,32,36-37,43,45-46,48,50,53-54H,4,10-11,14,18,21-22,24-26,29,31,33-35,38H2,1,3,5-9H3
InChIKeyXFIAWGSTZNOVGZ-UHFFFAOYSA-N
XLogP15.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.17
LogP ≤ 515.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,3-dien-1-yl-10-ethylidene-13-methyl-11-methylidene-8-phenyl-7,9-di(propan-2-ylidene)-6-[1-(4-prop-2-ynylcyclohex-2-en-1-yl)octan-4-yl]tetradeca-4,13-dien-3-ol?
The IUPAC name of 1-cyclohexa-1,3-dien-1-yl-10-ethylidene-13-methyl-11-methylidene-8-phenyl-7,9-di(propan-2-ylidene)-6-[1-(4-prop-2-ynylcyclohex-2-en-1-yl)octan-4-yl]tetradeca-4,13-dien-3-ol (CID 91139118) is 1-cyclohexa-1,3-dien-1-yl-10-ethylidene-13-methyl-11-methylidene-8-phenyl-7,9-di(propan-2-ylidene)-6-[1-(4-prop-2-ynylcyclohex-2-en-1-yl)octan-4-yl]tetradeca-4,13-dien-3-ol.
What is the SMILES notation for 1-cyclohexa-1,3-dien-1-yl-10-ethylidene-13-methyl-11-methylidene-8-phenyl-7,9-di(propan-2-ylidene)-6-[1-(4-prop-2-ynylcyclohex-2-en-1-yl)octan-4-yl]tetradeca-4,13-dien-3-ol?
The canonical SMILES for 1-cyclohexa-1,3-dien-1-yl-10-ethylidene-13-methyl-11-methylidene-8-phenyl-7,9-di(propan-2-ylidene)-6-[1-(4-prop-2-ynylcyclohex-2-en-1-yl)octan-4-yl]tetradeca-4,13-dien-3-ol is C#CCC1C=CC(CCCC(CCCC)C(C=CC(O)CCC2=CC=CCC2)C(=C(C)C)C(C(C(=CC)C(=C)CC(=C)C)=C(C)C)c2ccccc2)CC1.
What is the InChIKey of 1-cyclohexa-1,3-dien-1-yl-10-ethylidene-13-methyl-11-methylidene-8-phenyl-7,9-di(propan-2-ylidene)-6-[1-(4-prop-2-ynylcyclohex-2-en-1-yl)octan-4-yl]tetradeca-4,13-dien-3-ol?
The InChIKey is XFIAWGSTZNOVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H74O/c1-11-14-26-46(29-21-25-45-32-30-43(22-12-2)31-33-45)50(37-36-48(54)35-34-44-23-17-15-18-24-44)52(41(8)9)53(47-27-19-16-20-28-47)51(40(6)7)49(13-3)42(10)38-39(4)5/h2,13,15-17,19-20,23,27-28,30,32,36-37,43,45-46,48,50,53-54H,4,10-11,14,18,21-22,24-26,29,31,33-35,38H2,1,3,5-9H3.
What are the key properties of 1-cyclohexa-1,3-dien-1-yl-10-ethylidene-13-methyl-11-methylidene-8-phenyl-7,9-di(propan-2-ylidene)-6-[1-(4-prop-2-ynylcyclohex-2-en-1-yl)octan-4-yl]tetradeca-4,13-dien-3-ol?
1-cyclohexa-1,3-dien-1-yl-10-ethylidene-13-methyl-11-methylidene-8-phenyl-7,9-di(propan-2-ylidene)-6-[1-(4-prop-2-ynylcyclohex-2-en-1-yl)octan-4-yl]tetradeca-4,13-dien-3-ol has a molecular weight of 727.17 g/mol, XLogP of 15.08, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,3-dien-1-yl-10-ethylidene-13-methyl-11-methylidene-8-phenyl-7,9-di(propan-2-ylidene)-6-[1-(4-prop-2-ynylcyclohex-2-en-1-yl)octan-4-yl]tetradeca-4,13-dien-3-ol is sourced from PubChem (CID 91139118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).