(E,3S)-2-methyl-4-(3-methylbut-2-en-2-yl)non-4-en-3-ol

C15H28O — CID 134999727

IUPAC(E,3S)-2-methyl-4-(3-methylbut-2-en-2-yl)non-4-en-3-ol
SMILESCCCC/C=C(\C(C)=C(C)C)[C@@H](O)C(C)C
InChIInChI=1S/C15H28O/c1-7-8-9-10-14(13(6)11(2)3)15(16)12(4)5/h10,12,15-16H,7-9H2,1-6H3/b14-10+/t15-/m0/s1
InChIKeyOXIUJBUJCPUMIZ-IPJDOKCGSA-N
MW224.39 g/mol
LogP4.48
Rot. Bonds6

About (E,3S)-2-methyl-4-(3-methylbut-2-en-2-yl)non-4-en-3-ol

(E,3S)-2-methyl-4-(3-methylbut-2-en-2-yl)non-4-en-3-ol (PubChem CID 134999727) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is (E,3S)-2-methyl-4-(3-methylbut-2-en-2-yl)non-4-en-3-ol.

Molecular Properties

Compound Name(E,3S)-2-methyl-4-(3-methylbut-2-en-2-yl)non-4-en-3-ol
PubChem CID134999727
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Name(E,3S)-2-methyl-4-(3-methylbut-2-en-2-yl)non-4-en-3-ol
SMILESCCCC/C=C(\C(C)=C(C)C)[C@@H](O)C(C)C
InChIInChI=1S/C15H28O/c1-7-8-9-10-14(13(6)11(2)3)15(16)12(4)5/h10,12,15-16H,7-9H2,1-6H3/b14-10+/t15-/m0/s1
InChIKeyOXIUJBUJCPUMIZ-IPJDOKCGSA-N
XLogP4.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 123184332
3-methyl-2-pentylideneoctanoic acid
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CID 75068995
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methyl (E)-2-[(1S)-1-hydroxy-2-oxopropyl]heptacos-2-enoate
CID 162998693
(E)-3-methyl-2-nitrosooct-3-ene
CID 135191859
(E)-2-methyl-4-propyloct-4-en-3-ol
CID 102155759
(E,3R)-2-methyl-4-propyloct-4-en-3-ol
CID 11019550
lithium hept-2-en-2-olate
CID 134859584
4,5-dimethyldeca-3,5-diene
CID 76540100

Frequently Asked Questions

What is the IUPAC name of (E,3S)-2-methyl-4-(3-methylbut-2-en-2-yl)non-4-en-3-ol?
The IUPAC name of (E,3S)-2-methyl-4-(3-methylbut-2-en-2-yl)non-4-en-3-ol (CID 134999727) is (E,3S)-2-methyl-4-(3-methylbut-2-en-2-yl)non-4-en-3-ol.
What is the SMILES notation for (E,3S)-2-methyl-4-(3-methylbut-2-en-2-yl)non-4-en-3-ol?
The canonical SMILES for (E,3S)-2-methyl-4-(3-methylbut-2-en-2-yl)non-4-en-3-ol is CCCC/C=C(\C(C)=C(C)C)[C@@H](O)C(C)C.
What is the InChIKey of (E,3S)-2-methyl-4-(3-methylbut-2-en-2-yl)non-4-en-3-ol?
The InChIKey is OXIUJBUJCPUMIZ-IPJDOKCGSA-N. The full InChI is InChI=1S/C15H28O/c1-7-8-9-10-14(13(6)11(2)3)15(16)12(4)5/h10,12,15-16H,7-9H2,1-6H3/b14-10+/t15-/m0/s1.
What are the key properties of (E,3S)-2-methyl-4-(3-methylbut-2-en-2-yl)non-4-en-3-ol?
(E,3S)-2-methyl-4-(3-methylbut-2-en-2-yl)non-4-en-3-ol has a molecular weight of 224.39 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-2-methyl-4-(3-methylbut-2-en-2-yl)non-4-en-3-ol is sourced from PubChem (CID 134999727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).