4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoic acid;methyl 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoate

C29H34Cl4O6 — CID 91530799

IUPAC4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoic acid;methyl 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoate
SMILESC=CCC(CO)(CCC(=O)O)c1ccc(Cl)c(Cl)c1.C=CCC(CO)(CCC(=O)OC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H18Cl2O3.C14H16Cl2O3/c1-3-7-15(10-18,8-6-14(19)20-2)11-4-5-12(16)13(17)9-11;1-2-6-14(9-17,7-5-13(18)19)10-3-4-11(15)12(16)8-10/h3-5,9,18H,1,6-8,10H2,2H3;2-4,8,17H,1,5-7,9H2,(H,18,19)
InChIKeyNMJNDIBTRFTXDO-UHFFFAOYSA-N
MW620.40 g/mol
LogP7.42
Rot. Bonds14

About 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoic acid;methyl 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoate

4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoic acid;methyl 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoate (PubChem CID 91530799) has the molecular formula C29H34Cl4O6 and a molecular weight of 620.40 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoic acid;methyl 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoate.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoic acid;methyl 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoate
PubChem CID91530799
Molecular FormulaC29H34Cl4O6
Molecular Weight620.40 g/mol
Exact Mass618.11
IUPAC Name4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoic acid;methyl 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoate
SMILESC=CCC(CO)(CCC(=O)O)c1ccc(Cl)c(Cl)c1.C=CCC(CO)(CCC(=O)OC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H18Cl2O3.C14H16Cl2O3/c1-3-7-15(10-18,8-6-14(19)20-2)11-4-5-12(16)13(17)9-11;1-2-6-14(9-17,7-5-13(18)19)10-3-4-11(15)12(16)8-10/h3-5,9,18H,1,6-8,10H2,2H3;2-4,8,17H,1,5-7,9H2,(H,18,19)
InChIKeyNMJNDIBTRFTXDO-UHFFFAOYSA-N
XLogP7.42
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.40
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-(3,4-dichlorophenyl)-2-methylpent-4-enoate
CID 135044392
4-cyano-4-(3,4-dichlorophenyl)-7-methoxy-7-oxoheptanoate
CID 22741721
tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid
CID 69495952
(4S)-4-cyano-4-(3,4-dichlorophenyl)-6-oxohexanoic acid
CID 101140343
(2S)-2-(3,4-dichlorophenyl)-2-methylpent-4-enamide
CID 67695534
N-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamate
CID 23117629
2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-en-1-ol;(2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
CID 131726620
[2-(3,4-dichlorophenyl)-2-formylpent-4-enyl]carbamic acid
CID 23117604
7-amino-4-carbamoyl-4-(3,4-dichlorophenyl)-7-oxoheptanoic acid
CID 18426773
methyl 2-(3,4-dichlorophenyl)-2-methylpent-4-enoate;methyl 2-(3,4-dichlorophenyl)propanoate
CID 162063253
tert-butyl N-[2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate
CID 161300180
5-cyano-5-(3,4-dichlorophenyl)nonanedioic acid
CID 57186636

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoic acid;methyl 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoate?
The IUPAC name of 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoic acid;methyl 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoate (CID 91530799) is 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoic acid;methyl 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoate.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoic acid;methyl 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoate?
The canonical SMILES for 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoic acid;methyl 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoate is C=CCC(CO)(CCC(=O)O)c1ccc(Cl)c(Cl)c1.C=CCC(CO)(CCC(=O)OC)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoic acid;methyl 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoate?
The InChIKey is NMJNDIBTRFTXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2O3.C14H16Cl2O3/c1-3-7-15(10-18,8-6-14(19)20-2)11-4-5-12(16)13(17)9-11;1-2-6-14(9-17,7-5-13(18)19)10-3-4-11(15)12(16)8-10/h3-5,9,18H,1,6-8,10H2,2H3;2-4,8,17H,1,5-7,9H2,(H,18,19).
What are the key properties of 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoic acid;methyl 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoate?
4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoic acid;methyl 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoate has a molecular weight of 620.40 g/mol, XLogP of 7.42, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoic acid;methyl 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoate is sourced from PubChem (CID 91530799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).