2-methylpropyl 4-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate

C17H26O2 — CID 90326789

IUPAC2-methylpropyl 4-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate
SMILESCC(C)=CCCC1=CCC(C(=O)OCC(C)C)=CC1
InChIInChI=1S/C17H26O2/c1-13(2)6-5-7-15-8-10-16(11-9-15)17(18)19-12-14(3)4/h6,8,11,14H,5,7,9-10,12H2,1-4H3
InChIKeyYPMJDURXNBABAM-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.58
Rot. Bonds6

About 2-methylpropyl 4-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate

2-methylpropyl 4-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate (PubChem CID 90326789) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 2-methylpropyl 4-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate
PubChem CID90326789
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name2-methylpropyl 4-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate
SMILESCC(C)=CCCC1=CCC(C(=O)OCC(C)C)=CC1
InChIInChI=1S/C17H26O2/c1-13(2)6-5-7-15-8-10-16(11-9-15)17(18)19-12-14(3)4/h6,8,11,14H,5,7,9-10,12H2,1-4H3
InChIKeyYPMJDURXNBABAM-UHFFFAOYSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.58
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

propan-2-yl 5-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate
CID 90326782
[(1S)-1-[(1R)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]ethyl] acetate
CID 93485599
2-methyl-1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]but-3-en-1-one
CID 70617790
tetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate
CID 123503031
1-O-(3-methylbut-2-enyl) 4-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91701339
bis(2,6-dimethylhept-5-enyl) 2,3-dihydroxybutanedioate
CID 134992148
ethane;1-(4-methylpent-3-enyl)cyclohexene
CID 142984227
[10-methoxycarbonyloxy-2-(4-methylpent-3-enyl)-1,4-dihydroanthracen-9-yl] 2-methylprop-2-enoate
CID 163406787
2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate
CID 88925503
1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate
CID 91713676
3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5-dihydrothiophene 1,1-dioxide
CID 164597144
methyl 3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate
CID 161325290

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate (CID 90326789) is 2-methylpropyl 4-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate is CC(C)=CCCC1=CCC(C(=O)OCC(C)C)=CC1.
What is the InChIKey of 2-methylpropyl 4-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate?
The InChIKey is YPMJDURXNBABAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-13(2)6-5-7-15-8-10-16(11-9-15)17(18)19-12-14(3)4/h6,8,11,14H,5,7,9-10,12H2,1-4H3.
What are the key properties of 2-methylpropyl 4-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate?
2-methylpropyl 4-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate has a molecular weight of 262.39 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 90326789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).