2-methylbutan-2-yl 4-propan-2-ylcyclohexene-1-carboxylate

C15H26O2 — CID 100969778

IUPAC2-methylbutan-2-yl 4-propan-2-ylcyclohexene-1-carboxylate
SMILESCCC(C)(C)OC(=O)C1=CCC(C(C)C)CC1
InChIInChI=1S/C15H26O2/c1-6-15(4,5)17-14(16)13-9-7-12(8-10-13)11(2)3/h9,11-12H,6-8,10H2,1-5H3
InChIKeyODJNPQQFADHHKB-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.10
Rot. Bonds4

About 2-methylbutan-2-yl 4-propan-2-ylcyclohexene-1-carboxylate

2-methylbutan-2-yl 4-propan-2-ylcyclohexene-1-carboxylate (PubChem CID 100969778) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 2-methylbutan-2-yl 4-propan-2-ylcyclohexene-1-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 4-propan-2-ylcyclohexene-1-carboxylate
PubChem CID100969778
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name2-methylbutan-2-yl 4-propan-2-ylcyclohexene-1-carboxylate
SMILESCCC(C)(C)OC(=O)C1=CCC(C(C)C)CC1
InChIInChI=1S/C15H26O2/c1-6-15(4,5)17-14(16)13-9-7-12(8-10-13)11(2)3/h9,11-12H,6-8,10H2,1-5H3
InChIKeyODJNPQQFADHHKB-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-Oleuropeic acid
CID 12313716
Oleuropeic acid
CID 188320
(-)-Juvabione
CID 86634
1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester
CID 557966
Methyl 4-(prop-1-en-2-yl)cyclohex-1-enecarboxylate
CID 4453437
Methyl myrtenate
CID 6429099
Juvabione
CID 442381
Methyl (4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate
CID 14159029
(4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate
CID 6992081
Methyl bicyclo(2.2.1)hept-2-ene-2-carboxylate
CID 13546769
Perillate
CID 9543109
methyl (3aR,7aR)-2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate
CID 44419534

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 4-propan-2-ylcyclohexene-1-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 4-propan-2-ylcyclohexene-1-carboxylate (CID 100969778) is 2-methylbutan-2-yl 4-propan-2-ylcyclohexene-1-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 4-propan-2-ylcyclohexene-1-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 4-propan-2-ylcyclohexene-1-carboxylate is CCC(C)(C)OC(=O)C1=CCC(C(C)C)CC1.
What is the InChIKey of 2-methylbutan-2-yl 4-propan-2-ylcyclohexene-1-carboxylate?
The InChIKey is ODJNPQQFADHHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-6-15(4,5)17-14(16)13-9-7-12(8-10-13)11(2)3/h9,11-12H,6-8,10H2,1-5H3.
What are the key properties of 2-methylbutan-2-yl 4-propan-2-ylcyclohexene-1-carboxylate?
2-methylbutan-2-yl 4-propan-2-ylcyclohexene-1-carboxylate has a molecular weight of 238.37 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 4-propan-2-ylcyclohexene-1-carboxylate is sourced from PubChem (CID 100969778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).