14-hydroxy-2,2-dimethyl-14-prop-2-enylheptadec-16-enal

C22H40O2 — CID 19746849

IUPAC14-hydroxy-2,2-dimethyl-14-prop-2-enylheptadec-16-enal
SMILESC=CCC(O)(CC=C)CCCCCCCCCCCC(C)(C)C=O
InChIInChI=1S/C22H40O2/c1-5-16-22(24,17-6-2)19-15-13-11-9-7-8-10-12-14-18-21(3,4)20-23/h5-6,20,24H,1-2,7-19H2,3-4H3
InChIKeyHHWFGKIRGIHPGM-UHFFFAOYSA-N
MW336.56 g/mol
LogP6.39
Rot. Bonds17

About 14-hydroxy-2,2-dimethyl-14-prop-2-enylheptadec-16-enal

14-hydroxy-2,2-dimethyl-14-prop-2-enylheptadec-16-enal (PubChem CID 19746849) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is 14-hydroxy-2,2-dimethyl-14-prop-2-enylheptadec-16-enal.

Molecular Properties

Compound Name14-hydroxy-2,2-dimethyl-14-prop-2-enylheptadec-16-enal
PubChem CID19746849
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name14-hydroxy-2,2-dimethyl-14-prop-2-enylheptadec-16-enal
SMILESC=CCC(O)(CC=C)CCCCCCCCCCCC(C)(C)C=O
InChIInChI=1S/C22H40O2/c1-5-16-22(24,17-6-2)19-15-13-11-9-7-8-10-12-14-18-21(3,4)20-23/h5-6,20,24H,1-2,7-19H2,3-4H3
InChIKeyHHWFGKIRGIHPGM-UHFFFAOYSA-N
XLogP6.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 14-hydroxy-2,2-dimethyl-14-prop-2-enylheptadec-16-enal?
The IUPAC name of 14-hydroxy-2,2-dimethyl-14-prop-2-enylheptadec-16-enal (CID 19746849) is 14-hydroxy-2,2-dimethyl-14-prop-2-enylheptadec-16-enal.
What is the SMILES notation for 14-hydroxy-2,2-dimethyl-14-prop-2-enylheptadec-16-enal?
The canonical SMILES for 14-hydroxy-2,2-dimethyl-14-prop-2-enylheptadec-16-enal is C=CCC(O)(CC=C)CCCCCCCCCCCC(C)(C)C=O.
What is the InChIKey of 14-hydroxy-2,2-dimethyl-14-prop-2-enylheptadec-16-enal?
The InChIKey is HHWFGKIRGIHPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O2/c1-5-16-22(24,17-6-2)19-15-13-11-9-7-8-10-12-14-18-21(3,4)20-23/h5-6,20,24H,1-2,7-19H2,3-4H3.
What are the key properties of 14-hydroxy-2,2-dimethyl-14-prop-2-enylheptadec-16-enal?
14-hydroxy-2,2-dimethyl-14-prop-2-enylheptadec-16-enal has a molecular weight of 336.56 g/mol, XLogP of 6.39, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-hydroxy-2,2-dimethyl-14-prop-2-enylheptadec-16-enal is sourced from PubChem (CID 19746849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).