3-hydroxy-2,2-dimethyl-7-phenyl-N-prop-2-enylheptanamide

C18H27NO2 — CID 24894021

IUPAC3-hydroxy-2,2-dimethyl-7-phenyl-N-prop-2-enylheptanamide
SMILESC=CCNC(=O)C(C)(C)C(O)CCCCc1ccccc1
InChIInChI=1S/C18H27NO2/c1-4-14-19-17(21)18(2,3)16(20)13-9-8-12-15-10-6-5-7-11-15/h4-7,10-11,16,20H,1,8-9,12-14H2,2-3H3,(H,19,21)
InChIKeyIAOFELBZYDALIN-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.09
Rot. Bonds9

About 3-hydroxy-2,2-dimethyl-7-phenyl-N-prop-2-enylheptanamide

3-hydroxy-2,2-dimethyl-7-phenyl-N-prop-2-enylheptanamide (PubChem CID 24894021) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-7-phenyl-N-prop-2-enylheptanamide.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-7-phenyl-N-prop-2-enylheptanamide
PubChem CID24894021
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name3-hydroxy-2,2-dimethyl-7-phenyl-N-prop-2-enylheptanamide
SMILESC=CCNC(=O)C(C)(C)C(O)CCCCc1ccccc1
InChIInChI=1S/C18H27NO2/c1-4-14-19-17(21)18(2,3)16(20)13-9-8-12-15-10-6-5-7-11-15/h4-7,10-11,16,20H,1,8-9,12-14H2,2-3H3,(H,19,21)
InChIKeyIAOFELBZYDALIN-UHFFFAOYSA-N
XLogP3.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-7-phenyl-N-prop-2-enylheptanamide?
The IUPAC name of 3-hydroxy-2,2-dimethyl-7-phenyl-N-prop-2-enylheptanamide (CID 24894021) is 3-hydroxy-2,2-dimethyl-7-phenyl-N-prop-2-enylheptanamide.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-7-phenyl-N-prop-2-enylheptanamide?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-7-phenyl-N-prop-2-enylheptanamide is C=CCNC(=O)C(C)(C)C(O)CCCCc1ccccc1.
What is the InChIKey of 3-hydroxy-2,2-dimethyl-7-phenyl-N-prop-2-enylheptanamide?
The InChIKey is IAOFELBZYDALIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-4-14-19-17(21)18(2,3)16(20)13-9-8-12-15-10-6-5-7-11-15/h4-7,10-11,16,20H,1,8-9,12-14H2,2-3H3,(H,19,21).
What are the key properties of 3-hydroxy-2,2-dimethyl-7-phenyl-N-prop-2-enylheptanamide?
3-hydroxy-2,2-dimethyl-7-phenyl-N-prop-2-enylheptanamide has a molecular weight of 289.42 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyl-7-phenyl-N-prop-2-enylheptanamide is sourced from PubChem (CID 24894021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).