(3S,4R,5R)-4,6-dimethylhept-1-ene-3,5-diol

C9H18O2 — CID 134943392

IUPAC(3S,4R,5R)-4,6-dimethylhept-1-ene-3,5-diol
SMILESC=C[C@H](O)[C@H](C)[C@H](O)C(C)C
InChIInChI=1S/C9H18O2/c1-5-8(10)7(4)9(11)6(2)3/h5-11H,1H2,2-4H3/t7-,8-,9+/m0/s1
InChIKeyBWCGBNJDYFXENN-XHNCKOQMSA-N
MW158.24 g/mol
LogP1.19
Rot. Bonds4

About (3S,4R,5R)-4,6-dimethylhept-1-ene-3,5-diol

(3S,4R,5R)-4,6-dimethylhept-1-ene-3,5-diol (PubChem CID 134943392) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is (3S,4R,5R)-4,6-dimethylhept-1-ene-3,5-diol.

Molecular Properties

Compound Name(3S,4R,5R)-4,6-dimethylhept-1-ene-3,5-diol
PubChem CID134943392
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name(3S,4R,5R)-4,6-dimethylhept-1-ene-3,5-diol
SMILESC=C[C@H](O)[C@H](C)[C@H](O)C(C)C
InChIInChI=1S/C9H18O2/c1-5-8(10)7(4)9(11)6(2)3/h5-11H,1H2,2-4H3/t7-,8-,9+/m0/s1
InChIKeyBWCGBNJDYFXENN-XHNCKOQMSA-N
XLogP1.19
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 ≤ 51.19
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
(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
4-Ethyloct-1-en-3-ol
CID 93920
5-Methyl-1-hepten-4-ol
CID 145341
4-Methyl-6-hepten-3-ol
CID 547700
3-Methyloct-7-en-2-ol
CID 10351801
(3S,4R)-3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol
CID 10058252
(3S,4S)-3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol
CID 101663663
(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
(3S,4R)-4-ethenyl-2,5-dimethylhexa-1,5-dien-3-ol
CID 162974269

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-4,6-dimethylhept-1-ene-3,5-diol?
The IUPAC name of (3S,4R,5R)-4,6-dimethylhept-1-ene-3,5-diol (CID 134943392) is (3S,4R,5R)-4,6-dimethylhept-1-ene-3,5-diol.
What is the SMILES notation for (3S,4R,5R)-4,6-dimethylhept-1-ene-3,5-diol?
The canonical SMILES for (3S,4R,5R)-4,6-dimethylhept-1-ene-3,5-diol is C=C[C@H](O)[C@H](C)[C@H](O)C(C)C.
What is the InChIKey of (3S,4R,5R)-4,6-dimethylhept-1-ene-3,5-diol?
The InChIKey is BWCGBNJDYFXENN-XHNCKOQMSA-N. The full InChI is InChI=1S/C9H18O2/c1-5-8(10)7(4)9(11)6(2)3/h5-11H,1H2,2-4H3/t7-,8-,9+/m0/s1.
What are the key properties of (3S,4R,5R)-4,6-dimethylhept-1-ene-3,5-diol?
(3S,4R,5R)-4,6-dimethylhept-1-ene-3,5-diol has a molecular weight of 158.24 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-4,6-dimethylhept-1-ene-3,5-diol is sourced from PubChem (CID 134943392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).