[1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl] formate

C14H22O2 — CID 175053565

IUPAC[1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl] formate
SMILESCC(C)=CCCC1=CCCC(C)(OC=O)C1
InChIInChI=1S/C14H22O2/c1-12(2)6-4-7-13-8-5-9-14(3,10-13)16-11-15/h6,8,11H,4-5,7,9-10H2,1-3H3
InChIKeyMTVDLYURWFTSOX-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.77
Rot. Bonds5

About [1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl] formate

[1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl] formate (PubChem CID 175053565) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is [1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl] formate.

Molecular Properties

Compound Name[1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl] formate
PubChem CID175053565
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name[1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl] formate
SMILESCC(C)=CCCC1=CCCC(C)(OC=O)C1
InChIInChI=1S/C14H22O2/c1-12(2)6-4-7-13-8-5-9-14(3,10-13)16-11-15/h6,8,11H,4-5,7,9-10H2,1-3H3
InChIKeyMTVDLYURWFTSOX-UHFFFAOYSA-N
XLogP3.77
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 ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl] formate?
The IUPAC name of [1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl] formate (CID 175053565) is [1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl] formate.
What is the SMILES notation for [1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl] formate?
The canonical SMILES for [1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl] formate is CC(C)=CCCC1=CCCC(C)(OC=O)C1.
What is the InChIKey of [1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl] formate?
The InChIKey is MTVDLYURWFTSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-12(2)6-4-7-13-8-5-9-14(3,10-13)16-11-15/h6,8,11H,4-5,7,9-10H2,1-3H3.
What are the key properties of [1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl] formate?
[1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl] formate has a molecular weight of 222.33 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl] formate is sourced from PubChem (CID 175053565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).