4-dodeca-4,7,10-trienyl-4-nitroheptanedioic acid

C19H29NO6 — CID 72625957

IUPAC4-dodeca-4,7,10-trienyl-4-nitroheptanedioic acid
SMILESCC=CCC=CCC=CCCCC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C19H29NO6/c1-2-3-4-5-6-7-8-9-10-11-14-19(20(25)26,15-12-17(21)22)16-13-18(23)24/h2-3,5-6,8-9H,4,7,10-16H2,1H3,(H,21,22)(H,23,24)
InChIKeyCDQQOGPTIOJRDZ-UHFFFAOYSA-N
MW367.44 g/mol
LogP4.37
Rot. Bonds15

About 4-dodeca-4,7,10-trienyl-4-nitroheptanedioic acid

4-dodeca-4,7,10-trienyl-4-nitroheptanedioic acid (PubChem CID 72625957) has the molecular formula C19H29NO6 and a molecular weight of 367.44 g/mol. Its IUPAC name is 4-dodeca-4,7,10-trienyl-4-nitroheptanedioic acid.

Molecular Properties

Compound Name4-dodeca-4,7,10-trienyl-4-nitroheptanedioic acid
PubChem CID72625957
Molecular FormulaC19H29NO6
Molecular Weight367.44 g/mol
Exact Mass367.20
IUPAC Name4-dodeca-4,7,10-trienyl-4-nitroheptanedioic acid
SMILESCC=CCC=CCC=CCCCC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C19H29NO6/c1-2-3-4-5-6-7-8-9-10-11-14-19(20(25)26,15-12-17(21)22)16-13-18(23)24/h2-3,5-6,8-9H,4,7,10-16H2,1H3,(H,21,22)(H,23,24)
InChIKeyCDQQOGPTIOJRDZ-UHFFFAOYSA-N
XLogP4.37
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitrohexadeca-8,11,14-trienoic acid
CID 72625958
octacosa-20,23,26-trienoic acid
CID 169277364
nonacosa-21,24,27-trienoic acid
CID 169276996
henicosa-13,16,19-trienoic acid
CID 169277363
(4Z,7Z,10Z)-dodeca-4,7,10-trienoic acid
CID 88900992
(4E,7E,10E,13E,16E,19E)-henicosa-4,7,10,13,16,19-hexaenoic acid
CID 44602959
tetracosa-4,8,12,15,19,22-hexaenoic acid
CID 164519601
22-nitrodocosa-7,10,13,16,19-pentaenoic acid
CID 87379642
(9Z,12Z)-17,17-dihydroxyoctadeca-9,12-dienoic acid
CID 140675774
(9Z,12Z)-henicosa-9,12-dienedioic acid
CID 88967017
tetradeca-5,8-dienedioic acid
CID 54091580
(5E,8E,11E)-hexadeca-5,8,11-trienoic acid
CID 5282810

Frequently Asked Questions

What is the IUPAC name of 4-dodeca-4,7,10-trienyl-4-nitroheptanedioic acid?
The IUPAC name of 4-dodeca-4,7,10-trienyl-4-nitroheptanedioic acid (CID 72625957) is 4-dodeca-4,7,10-trienyl-4-nitroheptanedioic acid.
What is the SMILES notation for 4-dodeca-4,7,10-trienyl-4-nitroheptanedioic acid?
The canonical SMILES for 4-dodeca-4,7,10-trienyl-4-nitroheptanedioic acid is CC=CCC=CCC=CCCCC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-].
What is the InChIKey of 4-dodeca-4,7,10-trienyl-4-nitroheptanedioic acid?
The InChIKey is CDQQOGPTIOJRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO6/c1-2-3-4-5-6-7-8-9-10-11-14-19(20(25)26,15-12-17(21)22)16-13-18(23)24/h2-3,5-6,8-9H,4,7,10-16H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-dodeca-4,7,10-trienyl-4-nitroheptanedioic acid?
4-dodeca-4,7,10-trienyl-4-nitroheptanedioic acid has a molecular weight of 367.44 g/mol, XLogP of 4.37, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodeca-4,7,10-trienyl-4-nitroheptanedioic acid is sourced from PubChem (CID 72625957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).