(5S)-5-methoxy-4,4-dimethylhepta-1,6-dien-3-ol

C10H18O2 — CID 101400374

IUPAC(5S)-5-methoxy-4,4-dimethylhepta-1,6-dien-3-ol
SMILESC=CC(O)C(C)(C)[C@H](C=C)OC
InChIInChI=1S/C10H18O2/c1-6-8(11)10(3,4)9(7-2)12-5/h6-9,11H,1-2H2,3-5H3/t8?,9-/m0/s1
InChIKeySYOXTZOTPURLAF-GKAPJAKFSA-N
MW170.25 g/mol
LogP1.76
Rot. Bonds5

About (5S)-5-methoxy-4,4-dimethylhepta-1,6-dien-3-ol

(5S)-5-methoxy-4,4-dimethylhepta-1,6-dien-3-ol (PubChem CID 101400374) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (5S)-5-methoxy-4,4-dimethylhepta-1,6-dien-3-ol.

Molecular Properties

Compound Name(5S)-5-methoxy-4,4-dimethylhepta-1,6-dien-3-ol
PubChem CID101400374
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(5S)-5-methoxy-4,4-dimethylhepta-1,6-dien-3-ol
SMILESC=CC(O)C(C)(C)[C@H](C=C)OC
InChIInChI=1S/C10H18O2/c1-6-8(11)10(3,4)9(7-2)12-5/h6-9,11H,1-2H2,3-5H3/t8?,9-/m0/s1
InChIKeySYOXTZOTPURLAF-GKAPJAKFSA-N
XLogP1.76
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methoxy-4,4-dimethylhepta-1,6-dien-3-ol?
The IUPAC name of (5S)-5-methoxy-4,4-dimethylhepta-1,6-dien-3-ol (CID 101400374) is (5S)-5-methoxy-4,4-dimethylhepta-1,6-dien-3-ol.
What is the SMILES notation for (5S)-5-methoxy-4,4-dimethylhepta-1,6-dien-3-ol?
The canonical SMILES for (5S)-5-methoxy-4,4-dimethylhepta-1,6-dien-3-ol is C=CC(O)C(C)(C)[C@H](C=C)OC.
What is the InChIKey of (5S)-5-methoxy-4,4-dimethylhepta-1,6-dien-3-ol?
The InChIKey is SYOXTZOTPURLAF-GKAPJAKFSA-N. The full InChI is InChI=1S/C10H18O2/c1-6-8(11)10(3,4)9(7-2)12-5/h6-9,11H,1-2H2,3-5H3/t8?,9-/m0/s1.
What are the key properties of (5S)-5-methoxy-4,4-dimethylhepta-1,6-dien-3-ol?
(5S)-5-methoxy-4,4-dimethylhepta-1,6-dien-3-ol has a molecular weight of 170.25 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methoxy-4,4-dimethylhepta-1,6-dien-3-ol is sourced from PubChem (CID 101400374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).