(37S)-37-hydroxyhexatetracont-1-en-15-one

C46H90O2 — CID 163006727

IUPAC(37S)-37-hydroxyhexatetracont-1-en-15-one
SMILESC=CCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCCCCCCCC
InChIInChI=1S/C46H90O2/c1-3-5-7-9-11-12-13-23-26-30-34-39-43-46(48)44-40-36-32-28-25-22-20-18-16-14-15-17-19-21-24-27-31-35-38-42-45(47)41-37-33-29-10-8-6-4-2/h3,45,47H,1,4-44H2,2H3/t45-/m0/s1
InChIKeySGWXLPQZOXAMIT-GWHBCOKCSA-N
MW675.22 g/mol
LogP16.12
Rot. Bonds43

About (37S)-37-hydroxyhexatetracont-1-en-15-one

(37S)-37-hydroxyhexatetracont-1-en-15-one (PubChem CID 163006727) has the molecular formula C46H90O2 and a molecular weight of 675.22 g/mol. Its IUPAC name is (37S)-37-hydroxyhexatetracont-1-en-15-one.

Molecular Properties

Compound Name(37S)-37-hydroxyhexatetracont-1-en-15-one
PubChem CID163006727
Molecular FormulaC46H90O2
Molecular Weight675.22 g/mol
Exact Mass674.69
IUPAC Name(37S)-37-hydroxyhexatetracont-1-en-15-one
SMILESC=CCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCCCCCCCC
InChIInChI=1S/C46H90O2/c1-3-5-7-9-11-12-13-23-26-30-34-39-43-46(48)44-40-36-32-28-25-22-20-18-16-14-15-17-19-21-24-27-31-35-38-42-45(47)41-37-33-29-10-8-6-4-2/h3,45,47H,1,4-44H2,2H3/t45-/m0/s1
InChIKeySGWXLPQZOXAMIT-GWHBCOKCSA-N
XLogP16.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds43
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.22
LogP ≤ 516.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (37S)-37-hydroxyhexatetracont-1-en-15-one?
The IUPAC name of (37S)-37-hydroxyhexatetracont-1-en-15-one (CID 163006727) is (37S)-37-hydroxyhexatetracont-1-en-15-one.
What is the SMILES notation for (37S)-37-hydroxyhexatetracont-1-en-15-one?
The canonical SMILES for (37S)-37-hydroxyhexatetracont-1-en-15-one is C=CCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCCCCCCCC.
What is the InChIKey of (37S)-37-hydroxyhexatetracont-1-en-15-one?
The InChIKey is SGWXLPQZOXAMIT-GWHBCOKCSA-N. The full InChI is InChI=1S/C46H90O2/c1-3-5-7-9-11-12-13-23-26-30-34-39-43-46(48)44-40-36-32-28-25-22-20-18-16-14-15-17-19-21-24-27-31-35-38-42-45(47)41-37-33-29-10-8-6-4-2/h3,45,47H,1,4-44H2,2H3/t45-/m0/s1.
What are the key properties of (37S)-37-hydroxyhexatetracont-1-en-15-one?
(37S)-37-hydroxyhexatetracont-1-en-15-one has a molecular weight of 675.22 g/mol, XLogP of 16.12, 43 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (37S)-37-hydroxyhexatetracont-1-en-15-one is sourced from PubChem (CID 163006727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).