(6S)-6-methoxy-4-methylidene-7-octadecoxyhept-1-en-3-one

C27H50O3 — CID 89011448

IUPAC(6S)-6-methoxy-4-methylidene-7-octadecoxyhept-1-en-3-one
SMILESC=CC(=O)C(=C)C[C@@H](COCCCCCCCCCCCCCCCCCC)OC
InChIInChI=1S/C27H50O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30-24-26(29-4)23-25(3)27(28)6-2/h6,26H,2-3,5,7-24H2,1,4H3/t26-/m0/s1
InChIKeyKLRSZBWGPSGHJN-SANMLTNESA-N
MW422.69 g/mol
LogP7.98
Rot. Bonds24

About (6S)-6-methoxy-4-methylidene-7-octadecoxyhept-1-en-3-one

(6S)-6-methoxy-4-methylidene-7-octadecoxyhept-1-en-3-one (PubChem CID 89011448) has the molecular formula C27H50O3 and a molecular weight of 422.69 g/mol. Its IUPAC name is (6S)-6-methoxy-4-methylidene-7-octadecoxyhept-1-en-3-one.

Molecular Properties

Compound Name(6S)-6-methoxy-4-methylidene-7-octadecoxyhept-1-en-3-one
PubChem CID89011448
Molecular FormulaC27H50O3
Molecular Weight422.69 g/mol
Exact Mass422.38
IUPAC Name(6S)-6-methoxy-4-methylidene-7-octadecoxyhept-1-en-3-one
SMILESC=CC(=O)C(=C)C[C@@H](COCCCCCCCCCCCCCCCCCC)OC
InChIInChI=1S/C27H50O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30-24-26(29-4)23-25(3)27(28)6-2/h6,26H,2-3,5,7-24H2,1,4H3/t26-/m0/s1
InChIKeyKLRSZBWGPSGHJN-SANMLTNESA-N
XLogP7.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.69
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-methoxy-4-methylidene-7-octadecoxyhept-1-en-3-one?
The IUPAC name of (6S)-6-methoxy-4-methylidene-7-octadecoxyhept-1-en-3-one (CID 89011448) is (6S)-6-methoxy-4-methylidene-7-octadecoxyhept-1-en-3-one.
What is the SMILES notation for (6S)-6-methoxy-4-methylidene-7-octadecoxyhept-1-en-3-one?
The canonical SMILES for (6S)-6-methoxy-4-methylidene-7-octadecoxyhept-1-en-3-one is C=CC(=O)C(=C)C[C@@H](COCCCCCCCCCCCCCCCCCC)OC.
What is the InChIKey of (6S)-6-methoxy-4-methylidene-7-octadecoxyhept-1-en-3-one?
The InChIKey is KLRSZBWGPSGHJN-SANMLTNESA-N. The full InChI is InChI=1S/C27H50O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30-24-26(29-4)23-25(3)27(28)6-2/h6,26H,2-3,5,7-24H2,1,4H3/t26-/m0/s1.
What are the key properties of (6S)-6-methoxy-4-methylidene-7-octadecoxyhept-1-en-3-one?
(6S)-6-methoxy-4-methylidene-7-octadecoxyhept-1-en-3-one has a molecular weight of 422.69 g/mol, XLogP of 7.98, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methoxy-4-methylidene-7-octadecoxyhept-1-en-3-one is sourced from PubChem (CID 89011448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).