hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

C40H70O4 — CID 71375800

IUPAChentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C40H70O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-35-44-40(43)34-32-37-31-33-38(41)39(42)36-37/h31-34,36,41-42H,2-30,35H2,1H3
InChIKeyVIXBRBZKDOADEE-UHFFFAOYSA-N
MW615.00 g/mol
LogP12.99
Rot. Bonds32

About hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 71375800) has the molecular formula C40H70O4 and a molecular weight of 615.00 g/mol. Its IUPAC name is hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namehentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID71375800
Molecular FormulaC40H70O4
Molecular Weight615.00 g/mol
Exact Mass614.53
IUPAC Namehentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C40H70O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-35-44-40(43)34-32-37-31-33-38(41)39(42)36-37/h31-34,36,41-42H,2-30,35H2,1H3
InChIKeyVIXBRBZKDOADEE-UHFFFAOYSA-N
XLogP12.99
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.00
LogP ≤ 512.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71391747
heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 12034742
tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162975742
nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 101186931
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080
tetracosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 162869680
pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163044714
pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11407056
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440796
12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid
CID 90816763

Frequently Asked Questions

What is the IUPAC name of hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 71375800) is hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is VIXBRBZKDOADEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H70O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-35-44-40(43)34-32-37-31-33-38(41)39(42)36-37/h31-34,36,41-42H,2-30,35H2,1H3.
What are the key properties of hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 615.00 g/mol, XLogP of 12.99, 32 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 71375800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).