ethyl 4-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylate

C14H22O2 — CID 134949250

IUPACethyl 4-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(CC=C(C)C)CC1
InChIInChI=1S/C14H22O2/c1-4-16-14(15)13-9-7-12(8-10-13)6-5-11(2)3/h5,7,13H,4,6,8-10H2,1-3H3
InChIKeyRRGRKMNREQRRDZ-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.63
Rot. Bonds4

About ethyl 4-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylate

ethyl 4-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylate (PubChem CID 134949250) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is ethyl 4-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylate
PubChem CID134949250
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Nameethyl 4-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(CC=C(C)C)CC1
InChIInChI=1S/C14H22O2/c1-4-16-14(15)13-9-7-12(8-10-13)6-5-11(2)3/h5,7,13H,4,6,8-10H2,1-3H3
InChIKeyRRGRKMNREQRRDZ-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Citronellyl butyrate
CID 8835
Methyl rhodinolate
CID 61290
Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 114416
1-p-Menthen-9-yl acetate
CID 527144
Citronellyl valerate
CID 61416
4-(1-Methylethyl)-3-cyclohexene-1-carboxylic acid
CID 62117
Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Chaulmoogric acid ethyl ester
CID 23615635
Citronellyl isovalerate
CID 111440
(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl hexadecanoate
CID 6437053
Rhodinyl butyrate, (+-)-
CID 61093

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylate (CID 134949250) is ethyl 4-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylate is CCOC(=O)C1CC=C(CC=C(C)C)CC1.
What is the InChIKey of ethyl 4-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is RRGRKMNREQRRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-16-14(15)13-9-7-12(8-10-13)6-5-11(2)3/h5,7,13H,4,6,8-10H2,1-3H3.
What are the key properties of ethyl 4-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylate?
ethyl 4-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 222.33 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134949250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).