[(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-yl] acetate

C32H52O2 — CID 10672001

IUPAC[(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1CC=C(C)[C@@H](CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1(C)C
InChIInChI=1S/C32H52O2/c1-24(2)14-12-17-26(4)19-13-18-25(3)15-10-11-16-27(5)20-22-30-28(6)21-23-31(32(30,8)9)34-29(7)33/h14-16,19,21,30-31H,10-13,17-18,20,22-23H2,1-9H3/b25-15+,26-19+,27-16+/t30-,31+/m1/s1
InChIKeyXKWWTGIQDLKUJO-PCANACJSSA-N
MW468.77 g/mol
LogP9.84
Rot. Bonds13

About [(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-yl] acetate

[(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-yl] acetate (PubChem CID 10672001) has the molecular formula C32H52O2 and a molecular weight of 468.77 g/mol. Its IUPAC name is [(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-yl] acetate
PubChem CID10672001
Molecular FormulaC32H52O2
Molecular Weight468.77 g/mol
Exact Mass468.40
IUPAC Name[(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1CC=C(C)[C@@H](CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1(C)C
InChIInChI=1S/C32H52O2/c1-24(2)14-12-17-26(4)19-13-18-25(3)15-10-11-16-27(5)20-22-30-28(6)21-23-31(32(30,8)9)34-29(7)33/h14-16,19,21,30-31H,10-13,17-18,20,22-23H2,1-9H3/b25-15+,26-19+,27-16+/t30-,31+/m1/s1
InChIKeyXKWWTGIQDLKUJO-PCANACJSSA-N
XLogP9.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.77
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-yl] acetate (CID 10672001) is [(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-yl] acetate is CC(=O)O[C@H]1CC=C(C)[C@@H](CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1(C)C.
What is the InChIKey of [(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-yl] acetate?
The InChIKey is XKWWTGIQDLKUJO-PCANACJSSA-N. The full InChI is InChI=1S/C32H52O2/c1-24(2)14-12-17-26(4)19-13-18-25(3)15-10-11-16-27(5)20-22-30-28(6)21-23-31(32(30,8)9)34-29(7)33/h14-16,19,21,30-31H,10-13,17-18,20,22-23H2,1-9H3/b25-15+,26-19+,27-16+/t30-,31+/m1/s1.
What are the key properties of [(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-yl] acetate?
[(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-yl] acetate has a molecular weight of 468.77 g/mol, XLogP of 9.84, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 10672001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).