6-(carboxymethyl)-3-ethenyl-9-hexa-2,4-dienylundecanedioic acid

C21H32O6 — CID 175464511

IUPAC6-(carboxymethyl)-3-ethenyl-9-hexa-2,4-dienylundecanedioic acid
SMILESC=CC(CCC(CCC(CC=CC=CC)CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C21H32O6/c1-3-5-6-7-8-17(14-20(24)25)11-12-18(15-21(26)27)10-9-16(4-2)13-19(22)23/h3-7,16-18H,2,8-15H2,1H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyPVWOCDLWYRUSFS-UHFFFAOYSA-N
MW380.48 g/mol
LogP4.53
Rot. Bonds16

About 6-(carboxymethyl)-3-ethenyl-9-hexa-2,4-dienylundecanedioic acid

6-(carboxymethyl)-3-ethenyl-9-hexa-2,4-dienylundecanedioic acid (PubChem CID 175464511) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is 6-(carboxymethyl)-3-ethenyl-9-hexa-2,4-dienylundecanedioic acid.

Molecular Properties

Compound Name6-(carboxymethyl)-3-ethenyl-9-hexa-2,4-dienylundecanedioic acid
PubChem CID175464511
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name6-(carboxymethyl)-3-ethenyl-9-hexa-2,4-dienylundecanedioic acid
SMILESC=CC(CCC(CCC(CC=CC=CC)CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C21H32O6/c1-3-5-6-7-8-17(14-20(24)25)11-12-18(15-21(26)27)10-9-16(4-2)13-19(22)23/h3-7,16-18H,2,8-15H2,1H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyPVWOCDLWYRUSFS-UHFFFAOYSA-N
XLogP4.53
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,3R)-3-ethenylhept-5-enoic acid
CID 124566834
(3R)-3-ethenylhexanoic acid
CID 55301979
(5Z,7Z)-3-methylnona-1,5,7-triene
CID 142930221
(3R)-3-(hydroxymethyl)pent-4-enoic acid
CID 55303108
(2Z,4Z)-7-propyldeca-2,4-diene
CID 155725646
2-(carboxymethyl)but-3-enyl-trimethylazanium
CID 91397214
(7Z,9E)-4-ethenyl-N-(2-methylpropyl)undeca-1,7,9-trien-2-amine
CID 143834869
4-methyldodeca-1,6,8,10-tetraene
CID 123717396
2-ethyldeca-4,6,8-trienoic acid
CID 175025766
(Z)-3-hex-5-enyldodec-5-enoic acid
CID 88654309
3-pentyltrideca-10,12-dienoic acid
CID 173172715
3-[(hexa-2,4-dienoylamino)methyl]-5-methylhexanoic acid
CID 77070699

Frequently Asked Questions

What is the IUPAC name of 6-(carboxymethyl)-3-ethenyl-9-hexa-2,4-dienylundecanedioic acid?
The IUPAC name of 6-(carboxymethyl)-3-ethenyl-9-hexa-2,4-dienylundecanedioic acid (CID 175464511) is 6-(carboxymethyl)-3-ethenyl-9-hexa-2,4-dienylundecanedioic acid.
What is the SMILES notation for 6-(carboxymethyl)-3-ethenyl-9-hexa-2,4-dienylundecanedioic acid?
The canonical SMILES for 6-(carboxymethyl)-3-ethenyl-9-hexa-2,4-dienylundecanedioic acid is C=CC(CCC(CCC(CC=CC=CC)CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 6-(carboxymethyl)-3-ethenyl-9-hexa-2,4-dienylundecanedioic acid?
The InChIKey is PVWOCDLWYRUSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-3-5-6-7-8-17(14-20(24)25)11-12-18(15-21(26)27)10-9-16(4-2)13-19(22)23/h3-7,16-18H,2,8-15H2,1H3,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 6-(carboxymethyl)-3-ethenyl-9-hexa-2,4-dienylundecanedioic acid?
6-(carboxymethyl)-3-ethenyl-9-hexa-2,4-dienylundecanedioic acid has a molecular weight of 380.48 g/mol, XLogP of 4.53, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(carboxymethyl)-3-ethenyl-9-hexa-2,4-dienylundecanedioic acid is sourced from PubChem (CID 175464511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).