CID 58271397

C18H32O3 — CID 58271397

IUPAC—
SMILES[CH]CCCCCC(O)CC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h1,9,12,17,19H,2-8,10-11,13-16H2,(H,20,21)
InChIKeyASDMQAYJGNXPGN-UHFFFAOYSA-N
MW296.45 g/mol
LogP4.77
Rot. Bonds15

About CID 58271397

CID 58271397 (PubChem CID 58271397) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol.

Molecular Properties

Compound NameCID 58271397
PubChem CID58271397
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name—
SMILES[CH]CCCCCC(O)CC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h1,9,12,17,19H,2-8,10-11,13-16H2,(H,20,21)
InChIKeyASDMQAYJGNXPGN-UHFFFAOYSA-N
XLogP4.77
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.77
H-Bond Donors ≤ 52
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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Related Compounds

(12R,31R)-12,31-dihydroxydotetraconta-9,33-dienedioic acid
CID 54536675
12-hydroxyicos-14-enoic acid
CID 169277255
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
(Z,12R)-12-hydroxyoctadec-9-enoic acid;silver
CID 174840171
CID 131874957
CID 131874957
CID 175884069
CID 175884069
11-hydroxyheptadec-13-enoic acid
CID 169277331
2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium
CID 6437456
10-hydroxytricosa-12,15-dienoic acid
CID 169277481
11-hydroxynonacosa-13,16-dienoic acid
CID 169276815

Frequently Asked Questions

What is the IUPAC name of CID 58271397?
The IUPAC name of CID 58271397 (CID 58271397) is not available.
What is the SMILES notation for CID 58271397?
The canonical SMILES for CID 58271397 is [CH]CCCCCC(O)CC=CCCCCCCCC(=O)O.
What is the InChIKey of CID 58271397?
The InChIKey is ASDMQAYJGNXPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h1,9,12,17,19H,2-8,10-11,13-16H2,(H,20,21).
What are the key properties of CID 58271397?
CID 58271397 has a molecular weight of 296.45 g/mol, XLogP of 4.77, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58271397 is sourced from PubChem (CID 58271397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).