(2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoic acid

C39H78O3 — CID 52921756

IUPAC(2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoic acid
SMILESCCCCCCCCCCCCCCCCCC(O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O
InChIInChI=1S/C39H78O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-38(40)36(7)29-34(5)27-32(3)25-31(2)26-33(4)28-35(6)30-37(8)39(41)42/h31-38,40H,9-30H2,1-8H3,(H,41,42)/t31-,32+,33-,34+,35-,36+,37-,38?/m0/s1
InChIKeyHOYTWSOCNYOMBI-VFUKHKGOSA-N
MW595.05 g/mol
LogP12.49
Rot. Bonds30

About (2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoic acid

(2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoic acid (PubChem CID 52921756) has the molecular formula C39H78O3 and a molecular weight of 595.05 g/mol. Its IUPAC name is (2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoic acid.

Molecular Properties

Compound Name(2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoic acid
PubChem CID52921756
Molecular FormulaC39H78O3
Molecular Weight595.05 g/mol
Exact Mass594.60
IUPAC Name(2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoic acid
SMILESCCCCCCCCCCCCCCCCCC(O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O
InChIInChI=1S/C39H78O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-38(40)36(7)29-34(5)27-32(3)25-31(2)26-33(4)28-35(6)30-37(8)39(41)42/h31-38,40H,9-30H2,1-8H3,(H,41,42)/t31-,32+,33-,34+,35-,36+,37-,38?/m0/s1
InChIKeyHOYTWSOCNYOMBI-VFUKHKGOSA-N
XLogP12.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.05
LogP ≤ 512.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoic acid?
The IUPAC name of (2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoic acid (CID 52921756) is (2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoic acid.
What is the SMILES notation for (2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoic acid?
The canonical SMILES for (2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoic acid is CCCCCCCCCCCCCCCCCC(O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O.
What is the InChIKey of (2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoic acid?
The InChIKey is HOYTWSOCNYOMBI-VFUKHKGOSA-N. The full InChI is InChI=1S/C39H78O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-38(40)36(7)29-34(5)27-32(3)25-31(2)26-33(4)28-35(6)30-37(8)39(41)42/h31-38,40H,9-30H2,1-8H3,(H,41,42)/t31-,32+,33-,34+,35-,36+,37-,38?/m0/s1.
What are the key properties of (2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoic acid?
(2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoic acid has a molecular weight of 595.05 g/mol, XLogP of 12.49, 30 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoic acid is sourced from PubChem (CID 52921756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).