(3,5,7-trimethylcyclooctyl) (E)-but-2-enoate

C15H26O2 — CID 156697946

IUPAC(3,5,7-trimethylcyclooctyl) (E)-but-2-enoate
SMILESC/C=C/C(=O)OC1CC(C)CC(C)CC(C)C1
InChIInChI=1S/C15H26O2/c1-5-6-15(16)17-14-9-12(3)7-11(2)8-13(4)10-14/h5-6,11-14H,7-10H2,1-4H3/b6-5+
InChIKeyCPNHRTOKJTVBBQ-AATRIKPKSA-N
MW238.37 g/mol
LogP3.96
Rot. Bonds2

About (3,5,7-trimethylcyclooctyl) (E)-but-2-enoate

(3,5,7-trimethylcyclooctyl) (E)-but-2-enoate (PubChem CID 156697946) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (3,5,7-trimethylcyclooctyl) (E)-but-2-enoate.

Molecular Properties

Compound Name(3,5,7-trimethylcyclooctyl) (E)-but-2-enoate
PubChem CID156697946
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(3,5,7-trimethylcyclooctyl) (E)-but-2-enoate
SMILESC/C=C/C(=O)OC1CC(C)CC(C)CC(C)C1
InChIInChI=1S/C15H26O2/c1-5-6-15(16)17-14-9-12(3)7-11(2)8-13(4)10-14/h5-6,11-14H,7-10H2,1-4H3/b6-5+
InChIKeyCPNHRTOKJTVBBQ-AATRIKPKSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.96
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

bis(3,5-dimethylcyclohexyl) (Z)-but-2-enedioate
CID 154928944
(E)-4-(3,5-dimethylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 68942605
[3-(aziridin-2-yl)-3,5-dimethylcyclohexyl] (Z)-but-2-enoate
CID 163939821
[(3R,5S)-3,5-dimethylcyclohexyl] hydrogen carbonate
CID 67795036
4-O-(3,5-dimethylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91700610
4-but-2-enoyloxycyclohexane-1-carboxylic acid
CID 67789284
[(2S,6R)-2,6-dimethylcyclohexyl] (E)-but-2-enoate
CID 130344595
(2,2-dioxooxathiolan-4-yl) but-2-enoate
CID 123288602
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-enoate
CID 71371222
(3-ethyl-5-methylcyclohexyl) prop-2-enoate
CID 89367928
(2-methylcyclohexyl) (E)-but-2-enoate
CID 130359128
[4-[(2E,4E)-hexa-2,4-dienoyl]oxycyclohexyl] (2E,4E)-hexa-2,4-dienoate
CID 74220898

Frequently Asked Questions

What is the IUPAC name of (3,5,7-trimethylcyclooctyl) (E)-but-2-enoate?
The IUPAC name of (3,5,7-trimethylcyclooctyl) (E)-but-2-enoate (CID 156697946) is (3,5,7-trimethylcyclooctyl) (E)-but-2-enoate.
What is the SMILES notation for (3,5,7-trimethylcyclooctyl) (E)-but-2-enoate?
The canonical SMILES for (3,5,7-trimethylcyclooctyl) (E)-but-2-enoate is C/C=C/C(=O)OC1CC(C)CC(C)CC(C)C1.
What is the InChIKey of (3,5,7-trimethylcyclooctyl) (E)-but-2-enoate?
The InChIKey is CPNHRTOKJTVBBQ-AATRIKPKSA-N. The full InChI is InChI=1S/C15H26O2/c1-5-6-15(16)17-14-9-12(3)7-11(2)8-13(4)10-14/h5-6,11-14H,7-10H2,1-4H3/b6-5+.
What are the key properties of (3,5,7-trimethylcyclooctyl) (E)-but-2-enoate?
(3,5,7-trimethylcyclooctyl) (E)-but-2-enoate has a molecular weight of 238.37 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,7-trimethylcyclooctyl) (E)-but-2-enoate is sourced from PubChem (CID 156697946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).