2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate

C34H48O6 — CID 70148227

IUPAC2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
SMILESCC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1.CCCCC(CC)COC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C18H26O3.C16H22O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16;1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h8-13,15H,4-7,14H2,1-3H3;4-7,11-12,17H,8-10H2,1-3H3/b13-10+;
InChIKeyDAPIFCPDJFROKU-RSGUCCNWSA-N
MW552.75 g/mol
LogP8.23
Rot. Bonds11

About 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate

2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate (PubChem CID 70148227) has the molecular formula C34H48O6 and a molecular weight of 552.75 g/mol. Its IUPAC name is 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate.

Molecular Properties

Compound Name2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
PubChem CID70148227
Molecular FormulaC34H48O6
Molecular Weight552.75 g/mol
Exact Mass552.35
IUPAC Name2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
SMILESCC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1.CCCCC(CC)COC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C18H26O3.C16H22O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16;1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h8-13,15H,4-7,14H2,1-3H3;4-7,11-12,17H,8-10H2,1-3H3/b13-10+;
InChIKeyDAPIFCPDJFROKU-RSGUCCNWSA-N
XLogP8.23
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.75
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
CID 70446844
2-ethylhexyl 2-hydroxybenzoate;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate;3-(4-methoxyphenyl)prop-2-enoic acid
CID 159959578
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
1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-hydroxybenzoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
CID 174961343
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
CID 66873710
[(2S)-2-ethylhexyl] (Z)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 92533035
2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 67109876
2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 66680785
2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate
CID 140807756
2-ethylhexyl (E)-3-[4-[(E)-2-iodoethenoxy]phenyl]prop-2-enoate
CID 143965762

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate?
The IUPAC name of 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate (CID 70148227) is 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate.
What is the SMILES notation for 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate?
The canonical SMILES for 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate is CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1.CCCCC(CC)COC(=O)/C=C/c1ccc(OC)cc1.
What is the InChIKey of 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate?
The InChIKey is DAPIFCPDJFROKU-RSGUCCNWSA-N. The full InChI is InChI=1S/C18H26O3.C16H22O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16;1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h8-13,15H,4-7,14H2,1-3H3;4-7,11-12,17H,8-10H2,1-3H3/b13-10+;.
What are the key properties of 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate?
2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate has a molecular weight of 552.75 g/mol, XLogP of 8.23, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate is sourced from PubChem (CID 70148227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).