(3S)-3-methylhept-6-ene-1,3-diol

C8H16O2 — CID 16752801

IUPAC(3S)-3-methylhept-6-ene-1,3-diol
SMILESC=CCC[C@](C)(O)CCO
InChIInChI=1S/C8H16O2/c1-3-4-5-8(2,10)6-7-9/h3,9-10H,1,4-7H2,2H3/t8-/m0/s1
InChIKeyHFTBFMXGFLRNKE-QMMMGPOBSA-N
MW144.21 g/mol
LogP1.09
Rot. Bonds5

About (3S)-3-methylhept-6-ene-1,3-diol

(3S)-3-methylhept-6-ene-1,3-diol (PubChem CID 16752801) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is (3S)-3-methylhept-6-ene-1,3-diol.

Molecular Properties

Compound Name(3S)-3-methylhept-6-ene-1,3-diol
PubChem CID16752801
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name(3S)-3-methylhept-6-ene-1,3-diol
SMILESC=CCC[C@](C)(O)CCO
InChIInChI=1S/C8H16O2/c1-3-4-5-8(2,10)6-7-9/h3,9-10H,1,4-7H2,2H3/t8-/m0/s1
InChIKeyHFTBFMXGFLRNKE-QMMMGPOBSA-N
XLogP1.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.09
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

6-Hepten-1-ol, 2-methyl-
CID 565262
6-Octene-1,3-diol, 3,7-dimethyl-, (3R)-
CID 11805222
3,7-Dimethyl-6-octene-1,3-diol
CID 13665263
3-Methyloct-7-en-2-ol
CID 10351801
(3R,4S)-4-ethenyl-5-methyl-2-methylidenehex-5-ene-1,3-diol
CID 162946531
3-Methyl-6-hepten-1-ol
CID 543353
2-Ethylhex-5-en-1-ol
CID 10510876
(2R)-2-propylpent-4-en-1-ol
CID 102443891
(s)-2-Methyl-hept-6-ene-1,2-diol
CID 11062507
(2R)-2-ethylhex-5-en-1-ol
CID 11094637
(2R,3S)-3-methylhept-6-en-2-ol
CID 10701856
1,3-Propanediol, 2-(4-pentenyl)-
CID 11094751

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methylhept-6-ene-1,3-diol?
The IUPAC name of (3S)-3-methylhept-6-ene-1,3-diol (CID 16752801) is (3S)-3-methylhept-6-ene-1,3-diol.
What is the SMILES notation for (3S)-3-methylhept-6-ene-1,3-diol?
The canonical SMILES for (3S)-3-methylhept-6-ene-1,3-diol is C=CCC[C@](C)(O)CCO.
What is the InChIKey of (3S)-3-methylhept-6-ene-1,3-diol?
The InChIKey is HFTBFMXGFLRNKE-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H16O2/c1-3-4-5-8(2,10)6-7-9/h3,9-10H,1,4-7H2,2H3/t8-/m0/s1.
What are the key properties of (3S)-3-methylhept-6-ene-1,3-diol?
(3S)-3-methylhept-6-ene-1,3-diol has a molecular weight of 144.21 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methylhept-6-ene-1,3-diol is sourced from PubChem (CID 16752801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).