(5-methyl-3-pentyl-1-bicyclo[3.1.0]hex-2-enyl) acetate

C14H22O2 — CID 11977281

IUPAC(5-methyl-3-pentyl-1-bicyclo[3.1.0]hex-2-enyl) acetate
SMILESCCCCCC1=CC2(OC(C)=O)CC2(C)C1
InChIInChI=1S/C14H22O2/c1-4-5-6-7-12-8-13(3)10-14(13,9-12)16-11(2)15/h9H,4-8,10H2,1-3H3
InChIKeySVHURDNBCKSGBZ-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.61
Rot. Bonds5

About (5-methyl-3-pentyl-1-bicyclo[3.1.0]hex-2-enyl) acetate

(5-methyl-3-pentyl-1-bicyclo[3.1.0]hex-2-enyl) acetate (PubChem CID 11977281) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (5-methyl-3-pentyl-1-bicyclo[3.1.0]hex-2-enyl) acetate.

Molecular Properties

Compound Name(5-methyl-3-pentyl-1-bicyclo[3.1.0]hex-2-enyl) acetate
PubChem CID11977281
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(5-methyl-3-pentyl-1-bicyclo[3.1.0]hex-2-enyl) acetate
SMILESCCCCCC1=CC2(OC(C)=O)CC2(C)C1
InChIInChI=1S/C14H22O2/c1-4-5-6-7-12-8-13(3)10-14(13,9-12)16-11(2)15/h9H,4-8,10H2,1-3H3
InChIKeySVHURDNBCKSGBZ-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-pentylcyclopropene
CID 159067584
2-acetyloxyethyl acetate;hexane
CID 137406148
(5-heptadecyl-3-methyl-1,2-dihydropyrrol-3-yl)methanol
CID 141262183
3-decyl-5,5-dimethylcyclohex-2-en-1-ol
CID 65177036
1-tridecylcyclopropene
CID 22621692
1-dodecylcyclopropene
CID 22621656
(3-hydroxy-2-pentylphenyl) acetate
CID 69325371
(4-decylphenyl) acetate
CID 57064765
(2-heptadecylimidazolidin-2-yl) acetate
CID 158895933
ethaneperoxoic acid;octane
CID 87879495
[(1S,6S)-6-hexyl-1-bicyclo[4.1.0]heptanyl] acetate
CID 10444235
[3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate
CID 91563625

Frequently Asked Questions

What is the IUPAC name of (5-methyl-3-pentyl-1-bicyclo[3.1.0]hex-2-enyl) acetate?
The IUPAC name of (5-methyl-3-pentyl-1-bicyclo[3.1.0]hex-2-enyl) acetate (CID 11977281) is (5-methyl-3-pentyl-1-bicyclo[3.1.0]hex-2-enyl) acetate.
What is the SMILES notation for (5-methyl-3-pentyl-1-bicyclo[3.1.0]hex-2-enyl) acetate?
The canonical SMILES for (5-methyl-3-pentyl-1-bicyclo[3.1.0]hex-2-enyl) acetate is CCCCCC1=CC2(OC(C)=O)CC2(C)C1.
What is the InChIKey of (5-methyl-3-pentyl-1-bicyclo[3.1.0]hex-2-enyl) acetate?
The InChIKey is SVHURDNBCKSGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-5-6-7-12-8-13(3)10-14(13,9-12)16-11(2)15/h9H,4-8,10H2,1-3H3.
What are the key properties of (5-methyl-3-pentyl-1-bicyclo[3.1.0]hex-2-enyl) acetate?
(5-methyl-3-pentyl-1-bicyclo[3.1.0]hex-2-enyl) acetate has a molecular weight of 222.33 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-3-pentyl-1-bicyclo[3.1.0]hex-2-enyl) acetate is sourced from PubChem (CID 11977281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).