(3S,4R,5E)-2,4,7-trimethylnona-5,7-dien-3-ol

C12H22O — CID 59856238

IUPAC(3S,4R,5E)-2,4,7-trimethylnona-5,7-dien-3-ol
SMILESCC=C(C)/C=C/[C@@H](C)[C@@H](O)C(C)C
InChIInChI=1S/C12H22O/c1-6-10(4)7-8-11(5)12(13)9(2)3/h6-9,11-13H,1-5H3/b8-7+,10-6?/t11-,12+/m1/s1
InChIKeyCSARXVZBWBLTPE-VYTPXLPTSA-N
MW182.31 g/mol
LogP3.16
Rot. Bonds4

About (3S,4R,5E)-2,4,7-trimethylnona-5,7-dien-3-ol

(3S,4R,5E)-2,4,7-trimethylnona-5,7-dien-3-ol (PubChem CID 59856238) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is (3S,4R,5E)-2,4,7-trimethylnona-5,7-dien-3-ol.

Molecular Properties

Compound Name(3S,4R,5E)-2,4,7-trimethylnona-5,7-dien-3-ol
PubChem CID59856238
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name(3S,4R,5E)-2,4,7-trimethylnona-5,7-dien-3-ol
SMILESCC=C(C)/C=C/[C@@H](C)[C@@H](O)C(C)C
InChIInChI=1S/C12H22O/c1-6-10(4)7-8-11(5)12(13)9(2)3/h6-9,11-13H,1-5H3/b8-7+,10-6?/t11-,12+/m1/s1
InChIKeyCSARXVZBWBLTPE-VYTPXLPTSA-N
XLogP3.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5E)-2,4,7-trimethylnona-5,7-dien-3-ol?
The IUPAC name of (3S,4R,5E)-2,4,7-trimethylnona-5,7-dien-3-ol (CID 59856238) is (3S,4R,5E)-2,4,7-trimethylnona-5,7-dien-3-ol.
What is the SMILES notation for (3S,4R,5E)-2,4,7-trimethylnona-5,7-dien-3-ol?
The canonical SMILES for (3S,4R,5E)-2,4,7-trimethylnona-5,7-dien-3-ol is CC=C(C)/C=C/[C@@H](C)[C@@H](O)C(C)C.
What is the InChIKey of (3S,4R,5E)-2,4,7-trimethylnona-5,7-dien-3-ol?
The InChIKey is CSARXVZBWBLTPE-VYTPXLPTSA-N. The full InChI is InChI=1S/C12H22O/c1-6-10(4)7-8-11(5)12(13)9(2)3/h6-9,11-13H,1-5H3/b8-7+,10-6?/t11-,12+/m1/s1.
What are the key properties of (3S,4R,5E)-2,4,7-trimethylnona-5,7-dien-3-ol?
(3S,4R,5E)-2,4,7-trimethylnona-5,7-dien-3-ol has a molecular weight of 182.31 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5E)-2,4,7-trimethylnona-5,7-dien-3-ol is sourced from PubChem (CID 59856238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).