3,7-dimethylocta-1,6-dien-3-ol;methylsulfanylmethane

C12H24OS — CID 174395398

IUPAC3,7-dimethylocta-1,6-dien-3-ol;methylsulfanylmethane
SMILESC=CC(C)(O)CCC=C(C)C.CSC
InChIInChI=1S/C10H18O.C2H6S/c1-5-10(4,11)8-6-7-9(2)3;1-3-2/h5,7,11H,1,6,8H2,2-4H3;1-2H3
InChIKeyDRSVVFICFNVZOW-UHFFFAOYSA-N
MW216.39 g/mol
LogP3.65
Rot. Bonds4

About 3,7-dimethylocta-1,6-dien-3-ol;methylsulfanylmethane

3,7-dimethylocta-1,6-dien-3-ol;methylsulfanylmethane (PubChem CID 174395398) has the molecular formula C12H24OS and a molecular weight of 216.39 g/mol. Its IUPAC name is 3,7-dimethylocta-1,6-dien-3-ol;methylsulfanylmethane.

Molecular Properties

Compound Name3,7-dimethylocta-1,6-dien-3-ol;methylsulfanylmethane
PubChem CID174395398
Molecular FormulaC12H24OS
Molecular Weight216.39 g/mol
Exact Mass216.15
IUPAC Name3,7-dimethylocta-1,6-dien-3-ol;methylsulfanylmethane
SMILESC=CC(C)(O)CCC=C(C)C.CSC
InChIInChI=1S/C10H18O.C2H6S/c1-5-10(4,11)8-6-7-9(2)3;1-3-2/h5,7,11H,1,6,8H2,2-4H3;1-2H3
InChIKeyDRSVVFICFNVZOW-UHFFFAOYSA-N
XLogP3.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Linalool
CID 6549
Nerolidol
CID 5284507
Linalool, (+)-
CID 67179
(-)-Linalool
CID 443158
Geranyllinalool
CID 5365872
Peruviol
CID 5356544
Ethyl linalool
CID 6433547
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, [S-(Z)]-
CID 5320128
(3S,6E)-Nerolidol
CID 5281525
3,7,11-Trimethyldodeca-1,6,10-trien-3-ol
CID 8888
3,7,11,15-Tetramethyl-1,6,10,14-hexadecatetraen-3-ol
CID 92862
(3R,6E)-Nerolidol
CID 11241545

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-1,6-dien-3-ol;methylsulfanylmethane?
The IUPAC name of 3,7-dimethylocta-1,6-dien-3-ol;methylsulfanylmethane (CID 174395398) is 3,7-dimethylocta-1,6-dien-3-ol;methylsulfanylmethane.
What is the SMILES notation for 3,7-dimethylocta-1,6-dien-3-ol;methylsulfanylmethane?
The canonical SMILES for 3,7-dimethylocta-1,6-dien-3-ol;methylsulfanylmethane is C=CC(C)(O)CCC=C(C)C.CSC.
What is the InChIKey of 3,7-dimethylocta-1,6-dien-3-ol;methylsulfanylmethane?
The InChIKey is DRSVVFICFNVZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.C2H6S/c1-5-10(4,11)8-6-7-9(2)3;1-3-2/h5,7,11H,1,6,8H2,2-4H3;1-2H3.
What are the key properties of 3,7-dimethylocta-1,6-dien-3-ol;methylsulfanylmethane?
3,7-dimethylocta-1,6-dien-3-ol;methylsulfanylmethane has a molecular weight of 216.39 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-1,6-dien-3-ol;methylsulfanylmethane is sourced from PubChem (CID 174395398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).