2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid

C28H50O4 — CID 177312923

IUPAC2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCC(C(=O)O)C(CCCCCC(C)C)C(=O)O
InChIInChI=1S/C28H50O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25(27(29)30)26(28(31)32)23-20-17-18-21-24(2)3/h8-9,11-12,24-26H,4-7,10,13-23H2,1-3H3,(H,29,30)(H,31,32)/b9-8-,12-11-
InChIKeyYGOWXCDYUREVRO-MURFETPASA-N
MW450.70 g/mol
LogP8.42
Rot. Bonds22

About 2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid

2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid (PubChem CID 177312923) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is 2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid.

Molecular Properties

Compound Name2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid
PubChem CID177312923
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Name2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCC(C(=O)O)C(CCCCCC(C)C)C(=O)O
InChIInChI=1S/C28H50O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25(27(29)30)26(28(31)32)23-20-17-18-21-24(2)3/h8-9,11-12,24-26H,4-7,10,13-23H2,1-3H3,(H,29,30)(H,31,32)/b9-8-,12-11-
InChIKeyYGOWXCDYUREVRO-MURFETPASA-N
XLogP8.42
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid with MolForge

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Related Compounds

(9E,12E)-2-propan-2-yloctadeca-9,12-dienoic acid
CID 23175818
(9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid
CID 141316227
2-dodecyl-3-(22-methyltricosyl)butanedioic acid
CID 139823859
(E)-2-propan-2-yloctadec-9-enoic acid
CID 21159543
(Z)-2-(1-hydroxyethyl)octadec-9-enoic acid
CID 141002833
(Z)-2-dodecan-2-yloctadec-9-enoic acid
CID 175593918
2-methyldocosa-7,10,13,16-tetraenoic acid
CID 173392719
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
2-methylhenicos-9-ene
CID 54211724
(E)-2-methylheptadec-7-ene
CID 173124832
(Z)-22-methyltricos-9-ene
CID 152752766
(E)-2-methylheptadec-8-ene
CID 20541049

Frequently Asked Questions

What is the IUPAC name of 2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid?
The IUPAC name of 2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid (CID 177312923) is 2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid.
What is the SMILES notation for 2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid?
The canonical SMILES for 2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid is CCCCC/C=C\C/C=C\CCCCCCC(C(=O)O)C(CCCCCC(C)C)C(=O)O.
What is the InChIKey of 2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid?
The InChIKey is YGOWXCDYUREVRO-MURFETPASA-N. The full InChI is InChI=1S/C28H50O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25(27(29)30)26(28(31)32)23-20-17-18-21-24(2)3/h8-9,11-12,24-26H,4-7,10,13-23H2,1-3H3,(H,29,30)(H,31,32)/b9-8-,12-11-.
What are the key properties of 2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid?
2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid has a molecular weight of 450.70 g/mol, XLogP of 8.42, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid is sourced from PubChem (CID 177312923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).