6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate

C18H26O3 — CID 22341896

IUPAC6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCCCCCC(C)C)cc1
InChIInChI=1S/C18H26O3/c1-15(2)7-5-4-6-14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+
InChIKeyFQTSQICZRGKPEQ-JLHYYAGUSA-N
MW290.40 g/mol
LogP4.47
Rot. Bonds9

About 6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate

6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 22341896) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID22341896
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCCCCCC(C)C)cc1
InChIInChI=1S/C18H26O3/c1-15(2)7-5-4-6-14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+
InChIKeyFQTSQICZRGKPEQ-JLHYYAGUSA-N
XLogP4.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

14-methylpentadecyl 3-phenylprop-2-enoate
CID 141090504
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate
CID 162851659
undec-10-enyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 100917126
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
3-aminopropyl (E)-3-(4-methoxyphenyl)prop-2-enoate;hydrochloride
CID 175106666
7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440796
6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyhexyl 2-methylprop-2-enoate
CID 59608803
2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 2-methylbutanoate
CID 168837457
4-O-[(4-methoxyphenyl)methyl] 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91715760
6-methylheptyl 5-phenylpenta-2,4-dienoate
CID 175772411
bis(11-methyldodecyl) (E)-but-2-enedioate
CID 6366102

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of 6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 22341896) is 6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for 6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for 6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCCCCCC(C)C)cc1.
What is the InChIKey of 6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is FQTSQICZRGKPEQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H26O3/c1-15(2)7-5-4-6-14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+.
What are the key properties of 6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 290.40 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 22341896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).