heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C16H22O4 — CID 12034742

IUPACheptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C16H22O4/c1-2-3-4-5-6-11-20-16(19)10-8-13-7-9-14(17)15(18)12-13/h7-10,12,17-18H,2-6,11H2,1H3/b10-8+
InChIKeyMVBSOBMQLAJJRB-CSKARUKUSA-N
MW278.35 g/mol
LogP3.62
Rot. Bonds8

About heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 12034742) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameheptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID12034742
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nameheptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C16H22O4/c1-2-3-4-5-6-11-20-16(19)10-8-13-7-9-14(17)15(18)12-13/h7-10,12,17-18H,2-6,11H2,1H3/b10-8+
InChIKeyMVBSOBMQLAJJRB-CSKARUKUSA-N
XLogP3.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.62
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
hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71375800
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 heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 12034742) is heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is CCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is MVBSOBMQLAJJRB-CSKARUKUSA-N. The full InChI is InChI=1S/C16H22O4/c1-2-3-4-5-6-11-20-16(19)10-8-13-7-9-14(17)15(18)12-13/h7-10,12,17-18H,2-6,11H2,1H3/b10-8+.
What are the key properties of heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 278.35 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 12034742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).