(E,3S,4R,8S,10S,12S)-3-hydroxy-4,6,8,10,12-pentamethylpentadec-6-en-5-one

C20H38O2 — CID 10543016

IUPAC(E,3S,4R,8S,10S,12S)-3-hydroxy-4,6,8,10,12-pentamethylpentadec-6-en-5-one
SMILESCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)C(=O)[C@H](C)[C@@H](O)CC
InChIInChI=1S/C20H38O2/c1-8-10-14(3)11-15(4)12-16(5)13-17(6)20(22)18(7)19(21)9-2/h13-16,18-19,21H,8-12H2,1-7H3/b17-13+/t14-,15-,16-,18+,19-/m0/s1
InChIKeyNGLXLVUNVHTCIJ-LULJWKSRSA-N
MW310.52 g/mol
LogP5.40
Rot. Bonds11

About (E,3S,4R,8S,10S,12S)-3-hydroxy-4,6,8,10,12-pentamethylpentadec-6-en-5-one

(E,3S,4R,8S,10S,12S)-3-hydroxy-4,6,8,10,12-pentamethylpentadec-6-en-5-one (PubChem CID 10543016) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is (E,3S,4R,8S,10S,12S)-3-hydroxy-4,6,8,10,12-pentamethylpentadec-6-en-5-one.

Molecular Properties

Compound Name(E,3S,4R,8S,10S,12S)-3-hydroxy-4,6,8,10,12-pentamethylpentadec-6-en-5-one
PubChem CID10543016
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name(E,3S,4R,8S,10S,12S)-3-hydroxy-4,6,8,10,12-pentamethylpentadec-6-en-5-one
SMILESCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)C(=O)[C@H](C)[C@@H](O)CC
InChIInChI=1S/C20H38O2/c1-8-10-14(3)11-15(4)12-16(5)13-17(6)20(22)18(7)19(21)9-2/h13-16,18-19,21H,8-12H2,1-7H3/b17-13+/t14-,15-,16-,18+,19-/m0/s1
InChIKeyNGLXLVUNVHTCIJ-LULJWKSRSA-N
XLogP5.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3S,4R,8S,10S,12S)-3-hydroxy-4,6,8,10,12-pentamethylpentadec-6-en-5-one?
The IUPAC name of (E,3S,4R,8S,10S,12S)-3-hydroxy-4,6,8,10,12-pentamethylpentadec-6-en-5-one (CID 10543016) is (E,3S,4R,8S,10S,12S)-3-hydroxy-4,6,8,10,12-pentamethylpentadec-6-en-5-one.
What is the SMILES notation for (E,3S,4R,8S,10S,12S)-3-hydroxy-4,6,8,10,12-pentamethylpentadec-6-en-5-one?
The canonical SMILES for (E,3S,4R,8S,10S,12S)-3-hydroxy-4,6,8,10,12-pentamethylpentadec-6-en-5-one is CCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)C(=O)[C@H](C)[C@@H](O)CC.
What is the InChIKey of (E,3S,4R,8S,10S,12S)-3-hydroxy-4,6,8,10,12-pentamethylpentadec-6-en-5-one?
The InChIKey is NGLXLVUNVHTCIJ-LULJWKSRSA-N. The full InChI is InChI=1S/C20H38O2/c1-8-10-14(3)11-15(4)12-16(5)13-17(6)20(22)18(7)19(21)9-2/h13-16,18-19,21H,8-12H2,1-7H3/b17-13+/t14-,15-,16-,18+,19-/m0/s1.
What are the key properties of (E,3S,4R,8S,10S,12S)-3-hydroxy-4,6,8,10,12-pentamethylpentadec-6-en-5-one?
(E,3S,4R,8S,10S,12S)-3-hydroxy-4,6,8,10,12-pentamethylpentadec-6-en-5-one has a molecular weight of 310.52 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,4R,8S,10S,12S)-3-hydroxy-4,6,8,10,12-pentamethylpentadec-6-en-5-one is sourced from PubChem (CID 10543016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).