methyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate

C14H22O2 — CID 13449435

IUPACmethyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H22O2/c1-14(2,3)12-8-5-11(6-9-12)7-10-13(15)16-4/h5,7,10,12H,6,8-9H2,1-4H3/b10-7+
InChIKeyKRFSTGSGHTVEJI-JXMROGBWSA-N
MW222.33 g/mol
LogP3.49
Rot. Bonds2

About methyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate

methyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate (PubChem CID 13449435) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is methyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate
PubChem CID13449435
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Namemethyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H22O2/c1-14(2,3)12-8-5-11(6-9-12)7-10-13(15)16-4/h5,7,10,12H,6,8-9H2,1-4H3/b10-7+
InChIKeyKRFSTGSGHTVEJI-JXMROGBWSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(cyclohexen-1-yl)prop-2-enoate
CID 53425583
(E)-1-(4-tert-butylcyclohexen-1-yl)-3-phenylprop-2-en-1-one
CID 46910418
methyl (E)-3-(4-tert-butylcyclohexyl)prop-2-enoate
CID 104575626
4-tert-butyl-1-methylcyclohexene;ethane
CID 143859971
methyl 2-anilino-2-(4-tert-butylcyclohexen-1-yl)acetate
CID 11001110
methyl (E)-4-[benzyl-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]amino]but-2-enoate
CID 5377124
1-[4-(4-tert-butylcyclohexen-1-yl)phenyl]ethanone
CID 10422561
1-O-methyl 4-O-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl] butanedioate
CID 101137295
1-(4-tert-butylcyclohexen-1-yl)ethyl acetate
CID 100962206
CID 171375076
CID 171375076
2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl (E)-3-phenylprop-2-enoate
CID 20838599
CID 59694830
CID 59694830

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate (CID 13449435) is methyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate is COC(=O)/C=C/C1=CCC(C(C)(C)C)CC1.
What is the InChIKey of methyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate?
The InChIKey is KRFSTGSGHTVEJI-JXMROGBWSA-N. The full InChI is InChI=1S/C14H22O2/c1-14(2,3)12-8-5-11(6-9-12)7-10-13(15)16-4/h5,7,10,12H,6,8-9H2,1-4H3/b10-7+.
What are the key properties of methyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate?
methyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate has a molecular weight of 222.33 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate is sourced from PubChem (CID 13449435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).