2-ethylhexyl 2-hydroxybenzoate;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate;3-(4-methoxyphenyl)prop-2-enoic acid

C43H58O9 — CID 159959578

IUPAC2-ethylhexyl 2-hydroxybenzoate;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate;3-(4-methoxyphenyl)prop-2-enoic acid
SMILESCCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1.CCCCC(CC)COC(=O)c1ccccc1O.COc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C18H26O3.C15H22O3.C10H10O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16;1-3-5-8-12(4-2)11-18-15(17)13-9-6-7-10-14(13)16;1-13-9-5-2-8(3-6-9)4-7-10(11)12/h8-13,15H,4-7,14H2,1-3H3;6-7,9-10,12,16H,3-5,8,11H2,1-2H3;2-7H,1H3,(H,11,12)
InChIKeyODDQWKMXBZKTOP-UHFFFAOYSA-N
MW718.93 g/mol
LogP10.03
Rot. Bonds19

About 2-ethylhexyl 2-hydroxybenzoate;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate;3-(4-methoxyphenyl)prop-2-enoic acid

2-ethylhexyl 2-hydroxybenzoate;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate;3-(4-methoxyphenyl)prop-2-enoic acid (PubChem CID 159959578) has the molecular formula C43H58O9 and a molecular weight of 718.93 g/mol. Its IUPAC name is 2-ethylhexyl 2-hydroxybenzoate;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate;3-(4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-ethylhexyl 2-hydroxybenzoate;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate;3-(4-methoxyphenyl)prop-2-enoic acid
PubChem CID159959578
Molecular FormulaC43H58O9
Molecular Weight718.93 g/mol
Exact Mass718.41
IUPAC Name2-ethylhexyl 2-hydroxybenzoate;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate;3-(4-methoxyphenyl)prop-2-enoic acid
SMILESCCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1.CCCCC(CC)COC(=O)c1ccccc1O.COc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C18H26O3.C15H22O3.C10H10O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16;1-3-5-8-12(4-2)11-18-15(17)13-9-6-7-10-14(13)16;1-13-9-5-2-8(3-6-9)4-7-10(11)12/h8-13,15H,4-7,14H2,1-3H3;6-7,9-10,12,16H,3-5,8,11H2,1-2H3;2-7H,1H3,(H,11,12)
InChIKeyODDQWKMXBZKTOP-UHFFFAOYSA-N
XLogP10.03
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.93
LogP ≤ 510.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
CID 67021609
2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
CID 70148227
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
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-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206
2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate
CID 10985001
4-ethyl-2-[(4-methoxyphenyl)methylidene]octanoic acid;octyl 2-hydroxybenzoate
CID 70120695
2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate
CID 140807756
2-ethylhexyl (E)-3-[4-[(E)-2-iodoethenoxy]phenyl]prop-2-enoate
CID 143965762
2-ethylhexyl 5-phenylpenta-2,4-dienoate
CID 139603020
[(2S)-2-ethylhexyl] (Z)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 92533035

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-hydroxybenzoate;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate;3-(4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-ethylhexyl 2-hydroxybenzoate;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate;3-(4-methoxyphenyl)prop-2-enoic acid (CID 159959578) is 2-ethylhexyl 2-hydroxybenzoate;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate;3-(4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-ethylhexyl 2-hydroxybenzoate;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate;3-(4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-ethylhexyl 2-hydroxybenzoate;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate;3-(4-methoxyphenyl)prop-2-enoic acid is CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1.CCCCC(CC)COC(=O)c1ccccc1O.COc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 2-ethylhexyl 2-hydroxybenzoate;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate;3-(4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is ODDQWKMXBZKTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3.C15H22O3.C10H10O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16;1-3-5-8-12(4-2)11-18-15(17)13-9-6-7-10-14(13)16;1-13-9-5-2-8(3-6-9)4-7-10(11)12/h8-13,15H,4-7,14H2,1-3H3;6-7,9-10,12,16H,3-5,8,11H2,1-2H3;2-7H,1H3,(H,11,12).
What are the key properties of 2-ethylhexyl 2-hydroxybenzoate;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate;3-(4-methoxyphenyl)prop-2-enoic acid?
2-ethylhexyl 2-hydroxybenzoate;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate;3-(4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 718.93 g/mol, XLogP of 10.03, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-hydroxybenzoate;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate;3-(4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 159959578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).