(3R,11R)-3,11-dimethyl-29-phenylmethoxynonacos-14-yn-2-ol

C38H66O2 — CID 134931334

IUPAC(3R,11R)-3,11-dimethyl-29-phenylmethoxynonacos-14-yn-2-ol
SMILESCC(O)[C@H](C)CCCCCCC[C@@H](C)CCC#CCCCCCCCCCCCCCCOCc1ccccc1
InChIInChI=1S/C38H66O2/c1-35(29-23-18-16-19-24-30-36(2)37(3)39)28-22-17-14-12-10-8-6-4-5-7-9-11-13-15-20-27-33-40-34-38-31-25-21-26-32-38/h21,25-26,31-32,35-37,39H,4-13,15-16,18-20,22-24,27-30,33-34H2,1-3H3/t35-,36+,37?/m0/s1
InChIKeyVHDZXWCFSSYVCC-IFXQGTRDSA-N
MW554.94 g/mol
LogP11.44
Rot. Bonds27

About (3R,11R)-3,11-dimethyl-29-phenylmethoxynonacos-14-yn-2-ol

(3R,11R)-3,11-dimethyl-29-phenylmethoxynonacos-14-yn-2-ol (PubChem CID 134931334) has the molecular formula C38H66O2 and a molecular weight of 554.94 g/mol. Its IUPAC name is (3R,11R)-3,11-dimethyl-29-phenylmethoxynonacos-14-yn-2-ol.

Molecular Properties

Compound Name(3R,11R)-3,11-dimethyl-29-phenylmethoxynonacos-14-yn-2-ol
PubChem CID134931334
Molecular FormulaC38H66O2
Molecular Weight554.94 g/mol
Exact Mass554.51
IUPAC Name(3R,11R)-3,11-dimethyl-29-phenylmethoxynonacos-14-yn-2-ol
SMILESCC(O)[C@H](C)CCCCCCC[C@@H](C)CCC#CCCCCCCCCCCCCCCOCc1ccccc1
InChIInChI=1S/C38H66O2/c1-35(29-23-18-16-19-24-30-36(2)37(3)39)28-22-17-14-12-10-8-6-4-5-7-9-11-13-15-20-27-33-40-34-38-31-25-21-26-32-38/h21,25-26,31-32,35-37,39H,4-13,15-16,18-20,22-24,27-30,33-34H2,1-3H3/t35-,36+,37?/m0/s1
InChIKeyVHDZXWCFSSYVCC-IFXQGTRDSA-N
XLogP11.44
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.94
LogP ≤ 511.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,11R)-3,11-dimethyl-29-phenylmethoxynonacos-14-yn-2-ol?
The IUPAC name of (3R,11R)-3,11-dimethyl-29-phenylmethoxynonacos-14-yn-2-ol (CID 134931334) is (3R,11R)-3,11-dimethyl-29-phenylmethoxynonacos-14-yn-2-ol.
What is the SMILES notation for (3R,11R)-3,11-dimethyl-29-phenylmethoxynonacos-14-yn-2-ol?
The canonical SMILES for (3R,11R)-3,11-dimethyl-29-phenylmethoxynonacos-14-yn-2-ol is CC(O)[C@H](C)CCCCCCC[C@@H](C)CCC#CCCCCCCCCCCCCCCOCc1ccccc1.
What is the InChIKey of (3R,11R)-3,11-dimethyl-29-phenylmethoxynonacos-14-yn-2-ol?
The InChIKey is VHDZXWCFSSYVCC-IFXQGTRDSA-N. The full InChI is InChI=1S/C38H66O2/c1-35(29-23-18-16-19-24-30-36(2)37(3)39)28-22-17-14-12-10-8-6-4-5-7-9-11-13-15-20-27-33-40-34-38-31-25-21-26-32-38/h21,25-26,31-32,35-37,39H,4-13,15-16,18-20,22-24,27-30,33-34H2,1-3H3/t35-,36+,37?/m0/s1.
What are the key properties of (3R,11R)-3,11-dimethyl-29-phenylmethoxynonacos-14-yn-2-ol?
(3R,11R)-3,11-dimethyl-29-phenylmethoxynonacos-14-yn-2-ol has a molecular weight of 554.94 g/mol, XLogP of 11.44, 27 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,11R)-3,11-dimethyl-29-phenylmethoxynonacos-14-yn-2-ol is sourced from PubChem (CID 134931334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).