(3S,4R,5S)-2,4-dimethylhept-1-ene-3,5-diol

C9H18O2 — CID 10997320

IUPAC(3S,4R,5S)-2,4-dimethylhept-1-ene-3,5-diol
SMILESC=C(C)[C@@H](O)[C@H](C)[C@@H](O)CC
InChIInChI=1S/C9H18O2/c1-5-8(10)7(4)9(11)6(2)3/h7-11H,2,5H2,1,3-4H3/t7-,8+,9-/m1/s1
InChIKeyVEIKBKUFYVHZMQ-HRDYMLBCSA-N
MW158.24 g/mol
LogP1.33
Rot. Bonds4

About (3S,4R,5S)-2,4-dimethylhept-1-ene-3,5-diol

(3S,4R,5S)-2,4-dimethylhept-1-ene-3,5-diol (PubChem CID 10997320) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is (3S,4R,5S)-2,4-dimethylhept-1-ene-3,5-diol.

Molecular Properties

Compound Name(3S,4R,5S)-2,4-dimethylhept-1-ene-3,5-diol
PubChem CID10997320
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name(3S,4R,5S)-2,4-dimethylhept-1-ene-3,5-diol
SMILESC=C(C)[C@@H](O)[C@H](C)[C@@H](O)CC
InChIInChI=1S/C9H18O2/c1-5-8(10)7(4)9(11)6(2)3/h7-11H,2,5H2,1,3-4H3/t7-,8+,9-/m1/s1
InChIKeyVEIKBKUFYVHZMQ-HRDYMLBCSA-N
XLogP1.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,7-Octadien-3-ol, 2,6-dimethyl-
CID 90789
7-Octene-1,6-diol, 3,7-dimethyl-
CID 90790
(3R,4S)-2,5-dimethyl-3-vinyl-hex-5-ene-2,4-diol
CID 5273756
4-Ethenyl-2,5-dimethylhexa-1,5-dien-3-ol
CID 21630873
(-)-5-Methyl-2-(1-methylethenyl)-5-hexene-1,4-diol
CID 21575640
4-Ethyloct-1-en-3-ol
CID 93920
2-Methyl-1-hepten-3-ol
CID 518678
(2R,4R)-5-methyl-2-prop-1-en-2-ylhex-5-ene-1,4-diol
CID 641670
(3R,4R,5R)-2,4,6-trimethyloct-6-ene-3,5-diol
CID 42605051
2,4,6-Trimethyloct-6-ene-3,5-diol
CID 74818014
(3R,4R)-3-ethenyl-2,5-dimethylhex-5-ene-2,4-diol
CID 162908416
(3R,4S)-4-ethenyl-5-methyl-2-methylidenehex-5-ene-1,3-diol
CID 162946531

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-2,4-dimethylhept-1-ene-3,5-diol?
The IUPAC name of (3S,4R,5S)-2,4-dimethylhept-1-ene-3,5-diol (CID 10997320) is (3S,4R,5S)-2,4-dimethylhept-1-ene-3,5-diol.
What is the SMILES notation for (3S,4R,5S)-2,4-dimethylhept-1-ene-3,5-diol?
The canonical SMILES for (3S,4R,5S)-2,4-dimethylhept-1-ene-3,5-diol is C=C(C)[C@@H](O)[C@H](C)[C@@H](O)CC.
What is the InChIKey of (3S,4R,5S)-2,4-dimethylhept-1-ene-3,5-diol?
The InChIKey is VEIKBKUFYVHZMQ-HRDYMLBCSA-N. The full InChI is InChI=1S/C9H18O2/c1-5-8(10)7(4)9(11)6(2)3/h7-11H,2,5H2,1,3-4H3/t7-,8+,9-/m1/s1.
What are the key properties of (3S,4R,5S)-2,4-dimethylhept-1-ene-3,5-diol?
(3S,4R,5S)-2,4-dimethylhept-1-ene-3,5-diol has a molecular weight of 158.24 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-2,4-dimethylhept-1-ene-3,5-diol is sourced from PubChem (CID 10997320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).