[(7S,9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate

C34H52O4 — CID 130238818

IUPAC[(7S,9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
SMILESCCCCC/C=C(C)/C=C/C=C(C)/C=C(C)/C=C/C(=O)OC1CCCC(=O)OC(C(C)C)C/C=C/C[C@@H]1C
InChIInChI=1S/C34H52O4/c1-8-9-10-11-16-27(4)17-14-18-28(5)25-29(6)23-24-34(36)38-32-21-15-22-33(35)37-31(26(2)3)20-13-12-19-30(32)7/h12-14,16-18,23-26,30-32H,8-11,15,19-22H2,1-7H3/b13-12+,17-14+,24-23+,27-16+,28-18+,29-25+/t30-,31?,32?/m0/s1
InChIKeyIXHUYHHBHRNRLC-KRTKWLNESA-N
MW524.79 g/mol
LogP9.15
Rot. Bonds11

About [(7S,9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate

[(7S,9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate (PubChem CID 130238818) has the molecular formula C34H52O4 and a molecular weight of 524.79 g/mol. Its IUPAC name is [(7S,9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate.

Molecular Properties

Compound Name[(7S,9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
PubChem CID130238818
Molecular FormulaC34H52O4
Molecular Weight524.79 g/mol
Exact Mass524.39
IUPAC Name[(7S,9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
SMILESCCCCC/C=C(C)/C=C/C=C(C)/C=C(C)/C=C/C(=O)OC1CCCC(=O)OC(C(C)C)C/C=C/C[C@@H]1C
InChIInChI=1S/C34H52O4/c1-8-9-10-11-16-27(4)17-14-18-28(5)25-29(6)23-24-34(36)38-32-21-15-22-33(35)37-31(26(2)3)20-13-12-19-30(32)7/h12-14,16-18,23-26,30-32H,8-11,15,19-22H2,1-7H3/b13-12+,17-14+,24-23+,27-16+,28-18+,29-25+/t30-,31?,32?/m0/s1
InChIKeyIXHUYHHBHRNRLC-KRTKWLNESA-N
XLogP9.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.79
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [(7S,9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7S,9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate?
The IUPAC name of [(7S,9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate (CID 130238818) is [(7S,9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate.
What is the SMILES notation for [(7S,9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate?
The canonical SMILES for [(7S,9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate is CCCCC/C=C(C)/C=C/C=C(C)/C=C(C)/C=C/C(=O)OC1CCCC(=O)OC(C(C)C)C/C=C/C[C@@H]1C.
What is the InChIKey of [(7S,9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate?
The InChIKey is IXHUYHHBHRNRLC-KRTKWLNESA-N. The full InChI is InChI=1S/C34H52O4/c1-8-9-10-11-16-27(4)17-14-18-28(5)25-29(6)23-24-34(36)38-32-21-15-22-33(35)37-31(26(2)3)20-13-12-19-30(32)7/h12-14,16-18,23-26,30-32H,8-11,15,19-22H2,1-7H3/b13-12+,17-14+,24-23+,27-16+,28-18+,29-25+/t30-,31?,32?/m0/s1.
What are the key properties of [(7S,9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate?
[(7S,9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate has a molecular weight of 524.79 g/mol, XLogP of 9.15, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 130238818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).