(E)-3-(4-octylphenyl)prop-2-enoyl chloride

C17H23ClO — CID 88828475

IUPAC(E)-3-(4-octylphenyl)prop-2-enoyl chloride
SMILESCCCCCCCCc1ccc(/C=C/C(=O)Cl)cc1
InChIInChI=1S/C17H23ClO/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)13-14-17(18)19/h9-14H,2-8H2,1H3/b14-13+
InChIKeyBSDFMNIPTCDJFY-BUHFOSPRSA-N
MW278.82 g/mol
LogP5.37
Rot. Bonds9

About (E)-3-(4-octylphenyl)prop-2-enoyl chloride

(E)-3-(4-octylphenyl)prop-2-enoyl chloride (PubChem CID 88828475) has the molecular formula C17H23ClO and a molecular weight of 278.82 g/mol. Its IUPAC name is (E)-3-(4-octylphenyl)prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-(4-octylphenyl)prop-2-enoyl chloride
PubChem CID88828475
Molecular FormulaC17H23ClO
Molecular Weight278.82 g/mol
Exact Mass278.14
IUPAC Name(E)-3-(4-octylphenyl)prop-2-enoyl chloride
SMILESCCCCCCCCc1ccc(/C=C/C(=O)Cl)cc1
InChIInChI=1S/C17H23ClO/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)13-14-17(18)19/h9-14H,2-8H2,1H3/b14-13+
InChIKeyBSDFMNIPTCDJFY-BUHFOSPRSA-N
XLogP5.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.82
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride
CID 154110005
4-(4-hexylphenyl)but-3-en-2-one
CID 54408874
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172
(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride
CID 11059159
(E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one
CID 88620506
methyl (E)-3-[4-(4-heptylphenyl)phenyl]prop-2-enoate
CID 21182316
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
3-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione
CID 88620492
1-(4-pentadecylphenyl)-3-(4-pentylphenyl)prop-2-ene-1-thione
CID 88620560
methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate
CID 21182474
1-(2,4,5-trihydroxyphenyl)-3-(4-undecylphenyl)prop-2-en-1-one
CID 173393732

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-octylphenyl)prop-2-enoyl chloride?
The IUPAC name of (E)-3-(4-octylphenyl)prop-2-enoyl chloride (CID 88828475) is (E)-3-(4-octylphenyl)prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-(4-octylphenyl)prop-2-enoyl chloride?
The canonical SMILES for (E)-3-(4-octylphenyl)prop-2-enoyl chloride is CCCCCCCCc1ccc(/C=C/C(=O)Cl)cc1.
What is the InChIKey of (E)-3-(4-octylphenyl)prop-2-enoyl chloride?
The InChIKey is BSDFMNIPTCDJFY-BUHFOSPRSA-N. The full InChI is InChI=1S/C17H23ClO/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)13-14-17(18)19/h9-14H,2-8H2,1H3/b14-13+.
What are the key properties of (E)-3-(4-octylphenyl)prop-2-enoyl chloride?
(E)-3-(4-octylphenyl)prop-2-enoyl chloride has a molecular weight of 278.82 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-octylphenyl)prop-2-enoyl chloride is sourced from PubChem (CID 88828475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).