ethanol;2-heptylnonan-1-ol

C20H46O3 — CID 122482877

IUPACethanol;2-heptylnonan-1-ol
SMILESCCCCCCCC(CO)CCCCCCC.CCO.CCO
InChIInChI=1S/C16H34O.2C2H6O/c1-3-5-7-9-11-13-16(15-17)14-12-10-8-6-4-2;2*1-2-3/h16-17H,3-15H2,1-2H3;2*3H,2H2,1H3
InChIKeyOFGKNIOZRPGFII-UHFFFAOYSA-N
MW334.59 g/mol
LogP5.31
Rot. Bonds13

About ethanol;2-heptylnonan-1-ol

ethanol;2-heptylnonan-1-ol (PubChem CID 122482877) has the molecular formula C20H46O3 and a molecular weight of 334.59 g/mol. Its IUPAC name is ethanol;2-heptylnonan-1-ol.

Molecular Properties

Compound Nameethanol;2-heptylnonan-1-ol
PubChem CID122482877
Molecular FormulaC20H46O3
Molecular Weight334.59 g/mol
Exact Mass334.34
IUPAC Nameethanol;2-heptylnonan-1-ol
SMILESCCCCCCCC(CO)CCCCCCC.CCO.CCO
InChIInChI=1S/C16H34O.2C2H6O/c1-3-5-7-9-11-13-16(15-17)14-12-10-8-6-4-2;2*1-2-3/h16-17H,3-15H2,1-2H3;2*3H,2H2,1H3
InChIKeyOFGKNIOZRPGFII-UHFFFAOYSA-N
XLogP5.31
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.59
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-tridecylheptadecan-1-ol
CID 22598247
(2S)-2-hexyldodecan-1-ol
CID 73416467
2-pentyldodecan-1-ol
CID 23125768
2-hexyloctan-1-ol;2-pentylheptan-1-ol
CID 175595463
2-pentyltridecan-1-ol
CID 19896300
2-nonylundecan-1-ol
CID 14397092
2-butyloctan-1-ol;2-undecylpentadecan-1-ol
CID 160770857
2-propyldodecan-1-ol
CID 14438908
(2S)-2-propyldecan-1-ol
CID 10176571
2-propylheptadecan-1-ol
CID 137441509
2-pentadecylpropane-1,3-diol
CID 91351654
2-decylhexane-1,6-diol
CID 141462709

Frequently Asked Questions

What is the IUPAC name of ethanol;2-heptylnonan-1-ol?
The IUPAC name of ethanol;2-heptylnonan-1-ol (CID 122482877) is ethanol;2-heptylnonan-1-ol.
What is the SMILES notation for ethanol;2-heptylnonan-1-ol?
The canonical SMILES for ethanol;2-heptylnonan-1-ol is CCCCCCCC(CO)CCCCCCC.CCO.CCO.
What is the InChIKey of ethanol;2-heptylnonan-1-ol?
The InChIKey is OFGKNIOZRPGFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O.2C2H6O/c1-3-5-7-9-11-13-16(15-17)14-12-10-8-6-4-2;2*1-2-3/h16-17H,3-15H2,1-2H3;2*3H,2H2,1H3.
What are the key properties of ethanol;2-heptylnonan-1-ol?
ethanol;2-heptylnonan-1-ol has a molecular weight of 334.59 g/mol, XLogP of 5.31, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;2-heptylnonan-1-ol is sourced from PubChem (CID 122482877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).