4-(chloromethyl)-2-(4-methoxyphenyl)hex-3-enoic acid

C14H17ClO3 — CID 78103696

IUPAC4-(chloromethyl)-2-(4-methoxyphenyl)hex-3-enoic acid
SMILESCCC(=CC(C(=O)O)c1ccc(OC)cc1)CCl
InChIInChI=1S/C14H17ClO3/c1-3-10(9-15)8-13(14(16)17)11-4-6-12(18-2)7-5-11/h4-8,13H,3,9H2,1-2H3,(H,16,17)
InChIKeyMULDTYQDTPCNMG-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.44
Rot. Bonds6

About 4-(chloromethyl)-2-(4-methoxyphenyl)hex-3-enoic acid

4-(chloromethyl)-2-(4-methoxyphenyl)hex-3-enoic acid (PubChem CID 78103696) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(4-methoxyphenyl)hex-3-enoic acid.

Molecular Properties

Compound Name4-(chloromethyl)-2-(4-methoxyphenyl)hex-3-enoic acid
PubChem CID78103696
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Name4-(chloromethyl)-2-(4-methoxyphenyl)hex-3-enoic acid
SMILESCCC(=CC(C(=O)O)c1ccc(OC)cc1)CCl
InChIInChI=1S/C14H17ClO3/c1-3-10(9-15)8-13(14(16)17)11-4-6-12(18-2)7-5-11/h4-8,13H,3,9H2,1-2H3,(H,16,17)
InChIKeyMULDTYQDTPCNMG-UHFFFAOYSA-N
XLogP3.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 131851660
CID 131851660
(2S)-2-[(2-chloroacetyl)amino]-2-(4-methoxyphenyl)acetic acid
CID 154100928
(3R)-2-chloro-3-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 140981337
1,1-bis(4-methoxyphenyl)heptane-3,5-dione
CID 70980795
(2R)-2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 6951708
3-fluoro-2-(4-methoxyphenyl)propanoic acid
CID 20555403
N-[bis(4-methoxyphenyl)methyl]-2-chloroacetamide
CID 4962456
ethane;2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 143238154
(2S,3R)-2-amino-3-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 10965805
(3R)-3-ethyl-2-(4-methoxyphenyl)pent-4-enoic acid
CID 142815770
2-[ethyl(formyl)amino]-2-(4-methoxyphenyl)acetic acid
CID 55233202
2-(4-methoxyphenyl)-2-propoxyacetic acid
CID 83223962

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(4-methoxyphenyl)hex-3-enoic acid?
The IUPAC name of 4-(chloromethyl)-2-(4-methoxyphenyl)hex-3-enoic acid (CID 78103696) is 4-(chloromethyl)-2-(4-methoxyphenyl)hex-3-enoic acid.
What is the SMILES notation for 4-(chloromethyl)-2-(4-methoxyphenyl)hex-3-enoic acid?
The canonical SMILES for 4-(chloromethyl)-2-(4-methoxyphenyl)hex-3-enoic acid is CCC(=CC(C(=O)O)c1ccc(OC)cc1)CCl.
What is the InChIKey of 4-(chloromethyl)-2-(4-methoxyphenyl)hex-3-enoic acid?
The InChIKey is MULDTYQDTPCNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-3-10(9-15)8-13(14(16)17)11-4-6-12(18-2)7-5-11/h4-8,13H,3,9H2,1-2H3,(H,16,17).
What are the key properties of 4-(chloromethyl)-2-(4-methoxyphenyl)hex-3-enoic acid?
4-(chloromethyl)-2-(4-methoxyphenyl)hex-3-enoic acid has a molecular weight of 268.74 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(4-methoxyphenyl)hex-3-enoic acid is sourced from PubChem (CID 78103696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).