(3S)-3-ethenyl-2,8-dimethylnonan-2-ol

C13H26O — CID 88622245

IUPAC(3S)-3-ethenyl-2,8-dimethylnonan-2-ol
SMILESC=C[C@H](CCCCC(C)C)C(C)(C)O
InChIInChI=1S/C13H26O/c1-6-12(13(4,5)14)10-8-7-9-11(2)3/h6,11-12,14H,1,7-10H2,2-5H3/t12-/m1/s1
InChIKeyMBXBWKMQGBULPS-GFCCVEGCSA-N
MW198.35 g/mol
LogP3.78
Rot. Bonds7

About (3S)-3-ethenyl-2,8-dimethylnonan-2-ol

(3S)-3-ethenyl-2,8-dimethylnonan-2-ol (PubChem CID 88622245) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is (3S)-3-ethenyl-2,8-dimethylnonan-2-ol.

Molecular Properties

Compound Name(3S)-3-ethenyl-2,8-dimethylnonan-2-ol
PubChem CID88622245
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name(3S)-3-ethenyl-2,8-dimethylnonan-2-ol
SMILESC=C[C@H](CCCCC(C)C)C(C)(C)O
InChIInChI=1S/C13H26O/c1-6-12(13(4,5)14)10-8-7-9-11(2)3/h6,11-12,14H,1,7-10H2,2-5H3/t12-/m1/s1
InChIKeyMBXBWKMQGBULPS-GFCCVEGCSA-N
XLogP3.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (3S)-3-ethenyl-2,8-dimethylnonan-2-ol?
The IUPAC name of (3S)-3-ethenyl-2,8-dimethylnonan-2-ol (CID 88622245) is (3S)-3-ethenyl-2,8-dimethylnonan-2-ol.
What is the SMILES notation for (3S)-3-ethenyl-2,8-dimethylnonan-2-ol?
The canonical SMILES for (3S)-3-ethenyl-2,8-dimethylnonan-2-ol is C=C[C@H](CCCCC(C)C)C(C)(C)O.
What is the InChIKey of (3S)-3-ethenyl-2,8-dimethylnonan-2-ol?
The InChIKey is MBXBWKMQGBULPS-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H26O/c1-6-12(13(4,5)14)10-8-7-9-11(2)3/h6,11-12,14H,1,7-10H2,2-5H3/t12-/m1/s1.
What are the key properties of (3S)-3-ethenyl-2,8-dimethylnonan-2-ol?
(3S)-3-ethenyl-2,8-dimethylnonan-2-ol has a molecular weight of 198.35 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethenyl-2,8-dimethylnonan-2-ol is sourced from PubChem (CID 88622245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).