(3-methyl-6-prop-2-enylcyclohexa-1,5-dien-1-yl) 2-methylpropanoate

C14H20O2 — CID 177225653

IUPAC(3-methyl-6-prop-2-enylcyclohexa-1,5-dien-1-yl) 2-methylpropanoate
SMILESC=CCC1=CCC(C)C=C1OC(=O)C(C)C
InChIInChI=1S/C14H20O2/c1-5-6-12-8-7-11(4)9-13(12)16-14(15)10(2)3/h5,8-11H,1,6-7H2,2-4H3
InChIKeyJOAINVBYQWPWJM-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.61
Rot. Bonds4

About (3-methyl-6-prop-2-enylcyclohexa-1,5-dien-1-yl) 2-methylpropanoate

(3-methyl-6-prop-2-enylcyclohexa-1,5-dien-1-yl) 2-methylpropanoate (PubChem CID 177225653) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (3-methyl-6-prop-2-enylcyclohexa-1,5-dien-1-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(3-methyl-6-prop-2-enylcyclohexa-1,5-dien-1-yl) 2-methylpropanoate
PubChem CID177225653
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(3-methyl-6-prop-2-enylcyclohexa-1,5-dien-1-yl) 2-methylpropanoate
SMILESC=CCC1=CCC(C)C=C1OC(=O)C(C)C
InChIInChI=1S/C14H20O2/c1-5-6-12-8-7-11(4)9-13(12)16-14(15)10(2)3/h5,8-11H,1,6-7H2,2-4H3
InChIKeyJOAINVBYQWPWJM-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.61
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

[(E)-[1-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3-oxopentylidene]amino] formate
CID 154969242
2-fluoro-1-(6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)ethanone
CID 149411620
[(1R)-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] acetate
CID 139646465
(4-aminooxy-3-propan-2-yl-5-prop-2-enylphenyl) acetate
CID 143570713
propan-2-yl (E)-2-prop-2-enoxybut-2-enoate
CID 25228919
3,6-dimethylcyclohexa-1,5-diene-1-carboxylic acid
CID 123404809
1-(4-fluoro-6-prop-2-enylcyclohexa-1,5-dien-1-yl)-4-(1H-imidazol-5-yl)butan-1-one
CID 123437979
[7-(2-methylpropanoyloxy)naphthalen-2-yl] 2-methylpropanoate
CID 4011744
2,3-bis(ethenyl)-5-methylcyclohexa-1,3-diene
CID 123379590
ethane;propane;prop-2-enyl 2-methylpropanoate
CID 158123161
N,3,6-trimethyl-N-(3-methylbut-1-en-2-yl)cyclohexa-1,5-dien-1-amine
CID 129197668
oct-7-enyl 2-methylpropanoate
CID 87633860

Frequently Asked Questions

What is the IUPAC name of (3-methyl-6-prop-2-enylcyclohexa-1,5-dien-1-yl) 2-methylpropanoate?
The IUPAC name of (3-methyl-6-prop-2-enylcyclohexa-1,5-dien-1-yl) 2-methylpropanoate (CID 177225653) is (3-methyl-6-prop-2-enylcyclohexa-1,5-dien-1-yl) 2-methylpropanoate.
What is the SMILES notation for (3-methyl-6-prop-2-enylcyclohexa-1,5-dien-1-yl) 2-methylpropanoate?
The canonical SMILES for (3-methyl-6-prop-2-enylcyclohexa-1,5-dien-1-yl) 2-methylpropanoate is C=CCC1=CCC(C)C=C1OC(=O)C(C)C.
What is the InChIKey of (3-methyl-6-prop-2-enylcyclohexa-1,5-dien-1-yl) 2-methylpropanoate?
The InChIKey is JOAINVBYQWPWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-5-6-12-8-7-11(4)9-13(12)16-14(15)10(2)3/h5,8-11H,1,6-7H2,2-4H3.
What are the key properties of (3-methyl-6-prop-2-enylcyclohexa-1,5-dien-1-yl) 2-methylpropanoate?
(3-methyl-6-prop-2-enylcyclohexa-1,5-dien-1-yl) 2-methylpropanoate has a molecular weight of 220.31 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-6-prop-2-enylcyclohexa-1,5-dien-1-yl) 2-methylpropanoate is sourced from PubChem (CID 177225653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).