prop-2-enyl 3-cyclohexylpropanoate;prop-2-enyl heptanoate

C22H38O4 — CID 157403985

IUPACprop-2-enyl 3-cyclohexylpropanoate;prop-2-enyl heptanoate
SMILESC=CCOC(=O)CCC1CCCCC1.C=CCOC(=O)CCCCCC
InChIInChI=1S/C12H20O2.C10H18O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11;1-3-5-6-7-8-10(11)12-9-4-2/h2,11H,1,3-10H2;4H,2-3,5-9H2,1H3
InChIKeyBNMPNBCTSBGKFE-UHFFFAOYSA-N
MW366.54 g/mol
LogP5.76
Rot. Bonds12

About prop-2-enyl 3-cyclohexylpropanoate;prop-2-enyl heptanoate

prop-2-enyl 3-cyclohexylpropanoate;prop-2-enyl heptanoate (PubChem CID 157403985) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is prop-2-enyl 3-cyclohexylpropanoate;prop-2-enyl heptanoate.

Molecular Properties

Compound Nameprop-2-enyl 3-cyclohexylpropanoate;prop-2-enyl heptanoate
PubChem CID157403985
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Nameprop-2-enyl 3-cyclohexylpropanoate;prop-2-enyl heptanoate
SMILESC=CCOC(=O)CCC1CCCCC1.C=CCOC(=O)CCCCCC
InChIInChI=1S/C12H20O2.C10H18O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11;1-3-5-6-7-8-10(11)12-9-4-2/h2,11H,1,3-10H2;4H,2-3,5-9H2,1H3
InChIKeyBNMPNBCTSBGKFE-UHFFFAOYSA-N
XLogP5.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl pentadecanoate
CID 87531612
prop-2-enyl tridecanoate
CID 91752122
cycloheptylmethyl tridecanoate
CID 54548120
cycloheptylmethyl hexanoate
CID 54549126
6-O-(2-cyclohexylethyl) 1-O-propyl hexanedioate
CID 91725827
ethenyl 15-cyclohexylpentadecanoate
CID 141448465
cyclobutylmethyl octanoate
CID 176885511
propyl 3-cyclopentylpropanoate
CID 43389546
1-cyclopentylpentadecan-3-one
CID 114969105
prop-2-enyl 3-(1-methylpiperidin-4-yl)propanoate
CID 54057799
butyl 4-cyclopentylbutanoate
CID 175866077
6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate
CID 91713281

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-cyclohexylpropanoate;prop-2-enyl heptanoate?
The IUPAC name of prop-2-enyl 3-cyclohexylpropanoate;prop-2-enyl heptanoate (CID 157403985) is prop-2-enyl 3-cyclohexylpropanoate;prop-2-enyl heptanoate.
What is the SMILES notation for prop-2-enyl 3-cyclohexylpropanoate;prop-2-enyl heptanoate?
The canonical SMILES for prop-2-enyl 3-cyclohexylpropanoate;prop-2-enyl heptanoate is C=CCOC(=O)CCC1CCCCC1.C=CCOC(=O)CCCCCC.
What is the InChIKey of prop-2-enyl 3-cyclohexylpropanoate;prop-2-enyl heptanoate?
The InChIKey is BNMPNBCTSBGKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2.C10H18O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11;1-3-5-6-7-8-10(11)12-9-4-2/h2,11H,1,3-10H2;4H,2-3,5-9H2,1H3.
What are the key properties of prop-2-enyl 3-cyclohexylpropanoate;prop-2-enyl heptanoate?
prop-2-enyl 3-cyclohexylpropanoate;prop-2-enyl heptanoate has a molecular weight of 366.54 g/mol, XLogP of 5.76, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-cyclohexylpropanoate;prop-2-enyl heptanoate is sourced from PubChem (CID 157403985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).