2-butylhexyl (E)-3-phenylprop-2-enoate

C19H28O2 — CID 175008206

IUPAC2-butylhexyl (E)-3-phenylprop-2-enoate
SMILESCCCCC(CCCC)COC(=O)/C=C/c1ccccc1
InChIInChI=1S/C19H28O2/c1-3-5-10-18(11-6-4-2)16-21-19(20)15-14-17-12-8-7-9-13-17/h7-9,12-15,18H,3-6,10-11,16H2,1-2H3/b15-14+
InChIKeyGMXFARMFSGHXNP-CCEZHUSRSA-N
MW288.43 g/mol
LogP5.24
Rot. Bonds10

About 2-butylhexyl (E)-3-phenylprop-2-enoate

2-butylhexyl (E)-3-phenylprop-2-enoate (PubChem CID 175008206) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 2-butylhexyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-butylhexyl (E)-3-phenylprop-2-enoate
PubChem CID175008206
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name2-butylhexyl (E)-3-phenylprop-2-enoate
SMILESCCCCC(CCCC)COC(=O)/C=C/c1ccccc1
InChIInChI=1S/C19H28O2/c1-3-5-10-18(11-6-4-2)16-21-19(20)15-14-17-12-8-7-9-13-17/h7-9,12-15,18H,3-6,10-11,16H2,1-2H3/b15-14+
InChIKeyGMXFARMFSGHXNP-CCEZHUSRSA-N
XLogP5.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-butylhexyl (E)-3-phenylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
2-ethylhexyl 5-phenylpenta-2,4-dienoate
CID 139603020
2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate
CID 140807756
diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
CID 67021609
2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate
CID 10985001
2-ethylhexyl 3-(3-propoxyphenyl)prop-2-enoate
CID 130331752
2-ethylhexyl (E)-3-[4-[(E)-2-iodoethenoxy]phenyl]prop-2-enoate
CID 143965762
1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91701340
[(2S)-2-ethylhexyl] (Z)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 92533035
2-ethylhexyl 2-hydroxybenzoate;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate;3-(4-methoxyphenyl)prop-2-enoic acid
CID 159959578
[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-phenylmercury
CID 16684197
butyl-diethyl-[2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl]azanium iodide
CID 11385668

Frequently Asked Questions

What is the IUPAC name of 2-butylhexyl (E)-3-phenylprop-2-enoate?
The IUPAC name of 2-butylhexyl (E)-3-phenylprop-2-enoate (CID 175008206) is 2-butylhexyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 2-butylhexyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 2-butylhexyl (E)-3-phenylprop-2-enoate is CCCCC(CCCC)COC(=O)/C=C/c1ccccc1.
What is the InChIKey of 2-butylhexyl (E)-3-phenylprop-2-enoate?
The InChIKey is GMXFARMFSGHXNP-CCEZHUSRSA-N. The full InChI is InChI=1S/C19H28O2/c1-3-5-10-18(11-6-4-2)16-21-19(20)15-14-17-12-8-7-9-13-17/h7-9,12-15,18H,3-6,10-11,16H2,1-2H3/b15-14+.
What are the key properties of 2-butylhexyl (E)-3-phenylprop-2-enoate?
2-butylhexyl (E)-3-phenylprop-2-enoate has a molecular weight of 288.43 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylhexyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 175008206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).