(3-methylcyclohexa-1,5-dien-1-yl)methyl acetate

C10H14O2 — CID 143144669

IUPAC(3-methylcyclohexa-1,5-dien-1-yl)methyl acetate
SMILESCC(=O)OCC1=CC(C)CC=C1
InChIInChI=1S/C10H14O2/c1-8-4-3-5-10(6-8)7-12-9(2)11/h3,5-6,8H,4,7H2,1-2H3
InChIKeyINZNERBMHDSLEF-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.07
Rot. Bonds2

About (3-methylcyclohexa-1,5-dien-1-yl)methyl acetate

(3-methylcyclohexa-1,5-dien-1-yl)methyl acetate (PubChem CID 143144669) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3-methylcyclohexa-1,5-dien-1-yl)methyl acetate.

Molecular Properties

Compound Name(3-methylcyclohexa-1,5-dien-1-yl)methyl acetate
PubChem CID143144669
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3-methylcyclohexa-1,5-dien-1-yl)methyl acetate
SMILESCC(=O)OCC1=CC(C)CC=C1
InChIInChI=1S/C10H14O2/c1-8-4-3-5-10(6-8)7-12-9(2)11/h3,5-6,8H,4,7H2,1-2H3
InChIKeyINZNERBMHDSLEF-UHFFFAOYSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Piperitanate
CID 54275943
Lyratyl acetate
CID 6427141
8-Ocimenyl acetate, (3Z,6E)-
CID 21967387
2E,4E-Octadienyl acetate
CID 5363495
(2S,3S)-2-[(1E,3Z)-3-ethyl-5-methylhexa-1,3-dienyl]-3-methyl-2,3-dihydropyran-6-one
CID 137650531
(S,E)-2,5-Dimethyl-4-vinylhexa-2,5-dien-1-yl acetate
CID 91710264
3-[(1Z)-4-methylpenta-1,3-dienyl]-2H-furan-5-one
CID 10953862
3-[(1E)-4-methylpenta-1,3-dienyl]-2H-furan-5-one
CID 10986587
2,7-Octadien-1-ol, 2,6-dimethyl-, 1-acetate
CID 121782
(S,E)-Lyratol propanoate
CID 91748889
[(3E,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate
CID 10495947
2,6-Dimethylocta-2,5,7-trien-1-yl acetate
CID 54275945

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexa-1,5-dien-1-yl)methyl acetate?
The IUPAC name of (3-methylcyclohexa-1,5-dien-1-yl)methyl acetate (CID 143144669) is (3-methylcyclohexa-1,5-dien-1-yl)methyl acetate.
What is the SMILES notation for (3-methylcyclohexa-1,5-dien-1-yl)methyl acetate?
The canonical SMILES for (3-methylcyclohexa-1,5-dien-1-yl)methyl acetate is CC(=O)OCC1=CC(C)CC=C1.
What is the InChIKey of (3-methylcyclohexa-1,5-dien-1-yl)methyl acetate?
The InChIKey is INZNERBMHDSLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-8-4-3-5-10(6-8)7-12-9(2)11/h3,5-6,8H,4,7H2,1-2H3.
What are the key properties of (3-methylcyclohexa-1,5-dien-1-yl)methyl acetate?
(3-methylcyclohexa-1,5-dien-1-yl)methyl acetate has a molecular weight of 166.22 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexa-1,5-dien-1-yl)methyl acetate is sourced from PubChem (CID 143144669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).