(3E)-4-[(2E)-8-ethenyl-3,5,5,10,10,13-hexamethyltetradeca-2,7,12-trienyl]-3-ethylidene-5-hydroxy-6-methoxycyclohexane-1,2-dione

C31H48O4 — CID 123187629

IUPAC(3E)-4-[(2E)-8-ethenyl-3,5,5,10,10,13-hexamethyltetradeca-2,7,12-trienyl]-3-ethylidene-5-hydroxy-6-methoxycyclohexane-1,2-dione
SMILESC=CC(=CCC(C)(C)C/C(C)=C/CC1/C(=C\C)C(=O)C(=O)C(OC)C1O)CC(C)(C)CC=C(C)C
InChIInChI=1S/C31H48O4/c1-11-23(20-31(8,9)17-15-21(3)4)16-18-30(6,7)19-22(5)13-14-25-24(12-2)26(32)28(34)29(35-10)27(25)33/h11-13,15-16,25,27,29,33H,1,14,17-20H2,2-10H3/b22-13+,23-16?,24-12+
InChIKeyWUXZEDZUYDAVPA-ISPZNTATSA-N
MW484.72 g/mol
LogP7.10
Rot. Bonds12

About (3E)-4-[(2E)-8-ethenyl-3,5,5,10,10,13-hexamethyltetradeca-2,7,12-trienyl]-3-ethylidene-5-hydroxy-6-methoxycyclohexane-1,2-dione

(3E)-4-[(2E)-8-ethenyl-3,5,5,10,10,13-hexamethyltetradeca-2,7,12-trienyl]-3-ethylidene-5-hydroxy-6-methoxycyclohexane-1,2-dione (PubChem CID 123187629) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is (3E)-4-[(2E)-8-ethenyl-3,5,5,10,10,13-hexamethyltetradeca-2,7,12-trienyl]-3-ethylidene-5-hydroxy-6-methoxycyclohexane-1,2-dione.

Molecular Properties

Compound Name(3E)-4-[(2E)-8-ethenyl-3,5,5,10,10,13-hexamethyltetradeca-2,7,12-trienyl]-3-ethylidene-5-hydroxy-6-methoxycyclohexane-1,2-dione
PubChem CID123187629
Molecular FormulaC31H48O4
Molecular Weight484.72 g/mol
Exact Mass484.36
IUPAC Name(3E)-4-[(2E)-8-ethenyl-3,5,5,10,10,13-hexamethyltetradeca-2,7,12-trienyl]-3-ethylidene-5-hydroxy-6-methoxycyclohexane-1,2-dione
SMILESC=CC(=CCC(C)(C)C/C(C)=C/CC1/C(=C\C)C(=O)C(=O)C(OC)C1O)CC(C)(C)CC=C(C)C
InChIInChI=1S/C31H48O4/c1-11-23(20-31(8,9)17-15-21(3)4)16-18-30(6,7)19-22(5)13-14-25-24(12-2)26(32)28(34)29(35-10)27(25)33/h11-13,15-16,25,27,29,33H,1,14,17-20H2,2-10H3/b22-13+,23-16?,24-12+
InChIKeyWUXZEDZUYDAVPA-ISPZNTATSA-N
XLogP7.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E)-4-[(2E)-8-ethenyl-3,5,5,10,10,13-hexamethyltetradeca-2,7,12-trienyl]-3-ethylidene-5-hydroxy-6-methoxycyclohexane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-[(2E)-8-ethenyl-3,5,5,10,10,13-hexamethyltetradeca-2,7,12-trienyl]-3-ethylidene-5-hydroxy-6-methoxycyclohexane-1,2-dione?
The IUPAC name of (3E)-4-[(2E)-8-ethenyl-3,5,5,10,10,13-hexamethyltetradeca-2,7,12-trienyl]-3-ethylidene-5-hydroxy-6-methoxycyclohexane-1,2-dione (CID 123187629) is (3E)-4-[(2E)-8-ethenyl-3,5,5,10,10,13-hexamethyltetradeca-2,7,12-trienyl]-3-ethylidene-5-hydroxy-6-methoxycyclohexane-1,2-dione.
What is the SMILES notation for (3E)-4-[(2E)-8-ethenyl-3,5,5,10,10,13-hexamethyltetradeca-2,7,12-trienyl]-3-ethylidene-5-hydroxy-6-methoxycyclohexane-1,2-dione?
The canonical SMILES for (3E)-4-[(2E)-8-ethenyl-3,5,5,10,10,13-hexamethyltetradeca-2,7,12-trienyl]-3-ethylidene-5-hydroxy-6-methoxycyclohexane-1,2-dione is C=CC(=CCC(C)(C)C/C(C)=C/CC1/C(=C\C)C(=O)C(=O)C(OC)C1O)CC(C)(C)CC=C(C)C.
What is the InChIKey of (3E)-4-[(2E)-8-ethenyl-3,5,5,10,10,13-hexamethyltetradeca-2,7,12-trienyl]-3-ethylidene-5-hydroxy-6-methoxycyclohexane-1,2-dione?
The InChIKey is WUXZEDZUYDAVPA-ISPZNTATSA-N. The full InChI is InChI=1S/C31H48O4/c1-11-23(20-31(8,9)17-15-21(3)4)16-18-30(6,7)19-22(5)13-14-25-24(12-2)26(32)28(34)29(35-10)27(25)33/h11-13,15-16,25,27,29,33H,1,14,17-20H2,2-10H3/b22-13+,23-16?,24-12+.
What are the key properties of (3E)-4-[(2E)-8-ethenyl-3,5,5,10,10,13-hexamethyltetradeca-2,7,12-trienyl]-3-ethylidene-5-hydroxy-6-methoxycyclohexane-1,2-dione?
(3E)-4-[(2E)-8-ethenyl-3,5,5,10,10,13-hexamethyltetradeca-2,7,12-trienyl]-3-ethylidene-5-hydroxy-6-methoxycyclohexane-1,2-dione has a molecular weight of 484.72 g/mol, XLogP of 7.10, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-[(2E)-8-ethenyl-3,5,5,10,10,13-hexamethyltetradeca-2,7,12-trienyl]-3-ethylidene-5-hydroxy-6-methoxycyclohexane-1,2-dione is sourced from PubChem (CID 123187629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).