2-[(Z)-hexadec-7-enyl]oxetane-2-carboxylic acid

C20H36O3 — CID 69411917

IUPAC2-[(Z)-hexadec-7-enyl]oxetane-2-carboxylic acid
SMILESCCCCCCCC/C=C\CCCCCCC1(C(=O)O)CCO1
InChIInChI=1S/C20H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(19(21)22)17-18-23-20/h9-10H,2-8,11-18H2,1H3,(H,21,22)/b10-9-
InChIKeyKNJVHRGMHAZUDF-KTKRTIGZSA-N
MW324.50 g/mol
LogP5.88
Rot. Bonds15

About 2-[(Z)-hexadec-7-enyl]oxetane-2-carboxylic acid

2-[(Z)-hexadec-7-enyl]oxetane-2-carboxylic acid (PubChem CID 69411917) has the molecular formula C20H36O3 and a molecular weight of 324.50 g/mol. Its IUPAC name is 2-[(Z)-hexadec-7-enyl]oxetane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(Z)-hexadec-7-enyl]oxetane-2-carboxylic acid
PubChem CID69411917
Molecular FormulaC20H36O3
Molecular Weight324.50 g/mol
Exact Mass324.27
IUPAC Name2-[(Z)-hexadec-7-enyl]oxetane-2-carboxylic acid
SMILESCCCCCCCC/C=C\CCCCCCC1(C(=O)O)CCO1
InChIInChI=1S/C20H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(19(21)22)17-18-23-20/h9-10H,2-8,11-18H2,1H3,(H,21,22)/b10-9-
InChIKeyKNJVHRGMHAZUDF-KTKRTIGZSA-N
XLogP5.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.50
LogP ≤ 55.88
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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Related Compounds

acetic acid;(E)-tetradec-7-ene
CID 174697247
2-[(Z)-hexadec-7-enyl]-1,3-dioxolane-2-carboxamide
CID 70211952
carbonic acid;(Z)-octadec-9-ene
CID 87599003
2-heptadec-8-enyl-2-heptyl-1,3-dioxolane
CID 72578433
acetic acid;(Z)-dec-3-ene
CID 174912778
acetic acid;hexadec-10-en-1-ol
CID 71444791
acetic acid;(Z)-octadec-2-en-1-ol
CID 175144339
acetic acid;(Z)-tridec-3-en-1-ol
CID 175355445
acetic acid;(Z)-tetradec-8-en-1-ol
CID 175504388
acetic acid;(8Z)-tetradeca-1,8-diene
CID 175396356
N-[(E)-pentadec-2-enyl]acetamide
CID 118028495
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-hexadec-7-enyl]oxetane-2-carboxylic acid?
The IUPAC name of 2-[(Z)-hexadec-7-enyl]oxetane-2-carboxylic acid (CID 69411917) is 2-[(Z)-hexadec-7-enyl]oxetane-2-carboxylic acid.
What is the SMILES notation for 2-[(Z)-hexadec-7-enyl]oxetane-2-carboxylic acid?
The canonical SMILES for 2-[(Z)-hexadec-7-enyl]oxetane-2-carboxylic acid is CCCCCCCC/C=C\CCCCCCC1(C(=O)O)CCO1.
What is the InChIKey of 2-[(Z)-hexadec-7-enyl]oxetane-2-carboxylic acid?
The InChIKey is KNJVHRGMHAZUDF-KTKRTIGZSA-N. The full InChI is InChI=1S/C20H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(19(21)22)17-18-23-20/h9-10H,2-8,11-18H2,1H3,(H,21,22)/b10-9-.
What are the key properties of 2-[(Z)-hexadec-7-enyl]oxetane-2-carboxylic acid?
2-[(Z)-hexadec-7-enyl]oxetane-2-carboxylic acid has a molecular weight of 324.50 g/mol, XLogP of 5.88, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-hexadec-7-enyl]oxetane-2-carboxylic acid is sourced from PubChem (CID 69411917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).