ethane;(5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

C24H40O3 — CID 145030195

IUPACethane;(5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCC.COC1=CC(O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC1=O
InChIInChI=1S/C22H34O3.C2H6/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-19-14-21(24)22(25-5)15-20(19)23;1-2/h8,10,12,15,19-20,23H,6-7,9,11,13-14H2,1-5H3;1-2H3/b17-10+,18-12+;/t19-,20?;/m1./s1
InChIKeyDPVVQCZKXNTVJA-KTZOIYHKSA-N
MW376.58 g/mol
LogP6.30
Rot. Bonds9

About ethane;(5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

ethane;(5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (PubChem CID 145030195) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is ethane;(5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Nameethane;(5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
PubChem CID145030195
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Nameethane;(5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCC.COC1=CC(O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC1=O
InChIInChI=1S/C22H34O3.C2H6/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-19-14-21(24)22(25-5)15-20(19)23;1-2/h8,10,12,15,19-20,23H,6-7,9,11,13-14H2,1-5H3;1-2H3/b17-10+,18-12+;/t19-,20?;/m1./s1
InChIKeyDPVVQCZKXNTVJA-KTZOIYHKSA-N
XLogP6.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The IUPAC name of ethane;(5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (CID 145030195) is ethane;(5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.
What is the SMILES notation for ethane;(5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The canonical SMILES for ethane;(5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is CC.COC1=CC(O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC1=O.
What is the InChIKey of ethane;(5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The InChIKey is DPVVQCZKXNTVJA-KTZOIYHKSA-N. The full InChI is InChI=1S/C22H34O3.C2H6/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-19-14-21(24)22(25-5)15-20(19)23;1-2/h8,10,12,15,19-20,23H,6-7,9,11,13-14H2,1-5H3;1-2H3/b17-10+,18-12+;/t19-,20?;/m1./s1.
What are the key properties of ethane;(5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
ethane;(5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one has a molecular weight of 376.58 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 145030195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).