2-[4-[3-heptyl-4-[3-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenyl]phenoxy]ethyl acetate

C34H42O5 — CID 142282855

IUPAC2-[4-[3-heptyl-4-[3-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenyl]phenoxy]ethyl acetate
SMILESC=C(CO)CCOc1cccc(-c2ccc(-c3ccc(OCCOC(C)=O)cc3)cc2CCCCCCC)c1
InChIInChI=1S/C34H42O5/c1-4-5-6-7-8-10-30-23-29(28-13-16-32(17-14-28)39-22-21-37-27(3)36)15-18-34(30)31-11-9-12-33(24-31)38-20-19-26(2)25-35/h9,11-18,23-24,35H,2,4-8,10,19-22,25H2,1,3H3
InChIKeyWLHNKVZVTDTSKC-UHFFFAOYSA-N
MW530.71 g/mol
LogP7.79
Rot. Bonds17

About 2-[4-[3-heptyl-4-[3-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenyl]phenoxy]ethyl acetate

2-[4-[3-heptyl-4-[3-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenyl]phenoxy]ethyl acetate (PubChem CID 142282855) has the molecular formula C34H42O5 and a molecular weight of 530.71 g/mol. Its IUPAC name is 2-[4-[3-heptyl-4-[3-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenyl]phenoxy]ethyl acetate.

Molecular Properties

Compound Name2-[4-[3-heptyl-4-[3-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenyl]phenoxy]ethyl acetate
PubChem CID142282855
Molecular FormulaC34H42O5
Molecular Weight530.71 g/mol
Exact Mass530.30
IUPAC Name2-[4-[3-heptyl-4-[3-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenyl]phenoxy]ethyl acetate
SMILESC=C(CO)CCOc1cccc(-c2ccc(-c3ccc(OCCOC(C)=O)cc3)cc2CCCCCCC)c1
InChIInChI=1S/C34H42O5/c1-4-5-6-7-8-10-30-23-29(28-13-16-32(17-14-28)39-22-21-37-27(3)36)15-18-34(30)31-11-9-12-33(24-31)38-20-19-26(2)25-35/h9,11-18,23-24,35H,2,4-8,10,19-22,25H2,1,3H3
InChIKeyWLHNKVZVTDTSKC-UHFFFAOYSA-N
XLogP7.79
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]phenoxy]ethyl 3-hydroxy-2-methylpropanoate
CID 134245685
[3-[4-[4-[2-fluoro-5-[2-(hydroxymethyl)prop-2-enoxyperoxy]phenyl]-2-pentylphenyl]phenyl]phenyl] ethaneperoxoate;prop-2-en-1-ol
CID 142283087
2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]-3-pentylphenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135164242
2-[4-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol
CID 163793056
2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate
CID 134193675
2-[3-[4-[3-fluoro-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-2-heptoxyphenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134246126
4-(3-octadecoxyphenyl)phenol
CID 91091323
2-[3-[3-fluoro-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-nonylphenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134246307
2-(4-phenylphenoxy)ethyl acetate
CID 101023594
2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135247654
2-[4-[3-hexyl-4-[2-[4-[4-(2-methoxyethoxy)phenyl]phenyl]ethynyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135247820
4-[3-(4-butoxyphenyl)phenyl]butan-2-one
CID 167259415

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-heptyl-4-[3-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenyl]phenoxy]ethyl acetate?
The IUPAC name of 2-[4-[3-heptyl-4-[3-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenyl]phenoxy]ethyl acetate (CID 142282855) is 2-[4-[3-heptyl-4-[3-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenyl]phenoxy]ethyl acetate.
What is the SMILES notation for 2-[4-[3-heptyl-4-[3-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenyl]phenoxy]ethyl acetate?
The canonical SMILES for 2-[4-[3-heptyl-4-[3-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenyl]phenoxy]ethyl acetate is C=C(CO)CCOc1cccc(-c2ccc(-c3ccc(OCCOC(C)=O)cc3)cc2CCCCCCC)c1.
What is the InChIKey of 2-[4-[3-heptyl-4-[3-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenyl]phenoxy]ethyl acetate?
The InChIKey is WLHNKVZVTDTSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O5/c1-4-5-6-7-8-10-30-23-29(28-13-16-32(17-14-28)39-22-21-37-27(3)36)15-18-34(30)31-11-9-12-33(24-31)38-20-19-26(2)25-35/h9,11-18,23-24,35H,2,4-8,10,19-22,25H2,1,3H3.
What are the key properties of 2-[4-[3-heptyl-4-[3-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenyl]phenoxy]ethyl acetate?
2-[4-[3-heptyl-4-[3-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenyl]phenoxy]ethyl acetate has a molecular weight of 530.71 g/mol, XLogP of 7.79, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-heptyl-4-[3-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenyl]phenoxy]ethyl acetate is sourced from PubChem (CID 142282855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).