5-[(2E)-10-ethyl-3,5,5,8,10,13-hexamethyltetradeca-2,7,12-trienyl]-4-hydroxy-3-methoxy-6-methylcyclohexane-1,2-dione

C30H50O4 — CID 123576441

IUPAC5-[(2E)-10-ethyl-3,5,5,8,10,13-hexamethyltetradeca-2,7,12-trienyl]-4-hydroxy-3-methoxy-6-methylcyclohexane-1,2-dione
SMILESCCC(C)(CC=C(C)C)CC(C)=CCC(C)(C)C/C(C)=C/CC1C(C)C(=O)C(=O)C(OC)C1O
InChIInChI=1S/C30H50O4/c1-11-30(9,17-14-20(2)3)19-22(5)15-16-29(7,8)18-21(4)12-13-24-23(6)25(31)27(33)28(34-10)26(24)32/h12,14-15,23-24,26,28,32H,11,13,16-19H2,1-10H3/b21-12+,22-15?
InChIKeyKTXZRJUQFIACNE-RTPRPIFESA-N
MW474.73 g/mol
LogP7.02
Rot. Bonds12

About 5-[(2E)-10-ethyl-3,5,5,8,10,13-hexamethyltetradeca-2,7,12-trienyl]-4-hydroxy-3-methoxy-6-methylcyclohexane-1,2-dione

5-[(2E)-10-ethyl-3,5,5,8,10,13-hexamethyltetradeca-2,7,12-trienyl]-4-hydroxy-3-methoxy-6-methylcyclohexane-1,2-dione (PubChem CID 123576441) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is 5-[(2E)-10-ethyl-3,5,5,8,10,13-hexamethyltetradeca-2,7,12-trienyl]-4-hydroxy-3-methoxy-6-methylcyclohexane-1,2-dione.

Molecular Properties

Compound Name5-[(2E)-10-ethyl-3,5,5,8,10,13-hexamethyltetradeca-2,7,12-trienyl]-4-hydroxy-3-methoxy-6-methylcyclohexane-1,2-dione
PubChem CID123576441
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name5-[(2E)-10-ethyl-3,5,5,8,10,13-hexamethyltetradeca-2,7,12-trienyl]-4-hydroxy-3-methoxy-6-methylcyclohexane-1,2-dione
SMILESCCC(C)(CC=C(C)C)CC(C)=CCC(C)(C)C/C(C)=C/CC1C(C)C(=O)C(=O)C(OC)C1O
InChIInChI=1S/C30H50O4/c1-11-30(9,17-14-20(2)3)19-22(5)15-16-29(7,8)18-21(4)12-13-24-23(6)25(31)27(33)28(34-10)26(24)32/h12,14-15,23-24,26,28,32H,11,13,16-19H2,1-10H3/b21-12+,22-15?
InChIKeyKTXZRJUQFIACNE-RTPRPIFESA-N
XLogP7.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 57.02
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'}

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Related Compounds

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2-But-2-en-2-yl-4-hydroxy-3-methoxycyclohexan-1-one
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(2S,3S,4R)-2-but-2-en-2-yl-4-hydroxy-3-methoxycyclohexan-1-one
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CID 91301150
2,3-Dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexane-1,4-dione
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trans-(4R,5R)-4-hydroxy-5-[(2E,6E)-12-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3-dimethoxy-6-methylcyclohexan-1-one
CID 121450073
trans-(4R,5R)-4-hydroxy-5-[(2E,6E)-12-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3,3-trimethoxy-6-methylcyclohexan-1-one
CID 121450077
(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

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-10-ethyl-3,5,5,8,10,13-hexamethyltetradeca-2,7,12-trienyl]-4-hydroxy-3-methoxy-6-methylcyclohexane-1,2-dione?
The IUPAC name of 5-[(2E)-10-ethyl-3,5,5,8,10,13-hexamethyltetradeca-2,7,12-trienyl]-4-hydroxy-3-methoxy-6-methylcyclohexane-1,2-dione (CID 123576441) is 5-[(2E)-10-ethyl-3,5,5,8,10,13-hexamethyltetradeca-2,7,12-trienyl]-4-hydroxy-3-methoxy-6-methylcyclohexane-1,2-dione.
What is the SMILES notation for 5-[(2E)-10-ethyl-3,5,5,8,10,13-hexamethyltetradeca-2,7,12-trienyl]-4-hydroxy-3-methoxy-6-methylcyclohexane-1,2-dione?
The canonical SMILES for 5-[(2E)-10-ethyl-3,5,5,8,10,13-hexamethyltetradeca-2,7,12-trienyl]-4-hydroxy-3-methoxy-6-methylcyclohexane-1,2-dione is CCC(C)(CC=C(C)C)CC(C)=CCC(C)(C)C/C(C)=C/CC1C(C)C(=O)C(=O)C(OC)C1O.
What is the InChIKey of 5-[(2E)-10-ethyl-3,5,5,8,10,13-hexamethyltetradeca-2,7,12-trienyl]-4-hydroxy-3-methoxy-6-methylcyclohexane-1,2-dione?
The InChIKey is KTXZRJUQFIACNE-RTPRPIFESA-N. The full InChI is InChI=1S/C30H50O4/c1-11-30(9,17-14-20(2)3)19-22(5)15-16-29(7,8)18-21(4)12-13-24-23(6)25(31)27(33)28(34-10)26(24)32/h12,14-15,23-24,26,28,32H,11,13,16-19H2,1-10H3/b21-12+,22-15?.
What are the key properties of 5-[(2E)-10-ethyl-3,5,5,8,10,13-hexamethyltetradeca-2,7,12-trienyl]-4-hydroxy-3-methoxy-6-methylcyclohexane-1,2-dione?
5-[(2E)-10-ethyl-3,5,5,8,10,13-hexamethyltetradeca-2,7,12-trienyl]-4-hydroxy-3-methoxy-6-methylcyclohexane-1,2-dione has a molecular weight of 474.73 g/mol, XLogP of 7.02, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-10-ethyl-3,5,5,8,10,13-hexamethyltetradeca-2,7,12-trienyl]-4-hydroxy-3-methoxy-6-methylcyclohexane-1,2-dione is sourced from PubChem (CID 123576441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).