(2E,4E,6E)-heptadeca-2,4,6-trienedioic acid

C17H26O4 — CID 87404781

IUPAC(2E,4E,6E)-heptadeca-2,4,6-trienedioic acid
SMILESO=C(O)/C=C/C=C/C=C/CCCCCCCCCC(=O)O
InChIInChI=1S/C17H26O4/c18-16(19)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(20)21/h4,6,8,10,12,14H,1-3,5,7,9,11,13,15H2,(H,18,19)(H,20,21)/b6-4+,10-8+,14-12+
InChIKeyYIRKFCMQPFSCSI-WHVLXAOPSA-N
MW294.39 g/mol
LogP4.34
Rot. Bonds13

About (2E,4E,6E)-heptadeca-2,4,6-trienedioic acid

(2E,4E,6E)-heptadeca-2,4,6-trienedioic acid (PubChem CID 87404781) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (2E,4E,6E)-heptadeca-2,4,6-trienedioic acid.

Molecular Properties

Compound Name(2E,4E,6E)-heptadeca-2,4,6-trienedioic acid
PubChem CID87404781
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(2E,4E,6E)-heptadeca-2,4,6-trienedioic acid
SMILESO=C(O)/C=C/C=C/C=C/CCCCCCCCCC(=O)O
InChIInChI=1S/C17H26O4/c18-16(19)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(20)21/h4,6,8,10,12,14H,1-3,5,7,9,11,13,15H2,(H,18,19)(H,20,21)/b6-4+,10-8+,14-12+
InChIKeyYIRKFCMQPFSCSI-WHVLXAOPSA-N
XLogP4.34
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenedioic acid
CID 87404974
nonadeca-2,4,6-trienedioic acid
CID 123861344
tetradeca-2,4,6-trienedioic acid
CID 123267309
(2E,4E)-nonadeca-2,4-dienedioic acid
CID 87405159
(2E,4E)-undeca-2,4-dienedioic acid
CID 87404972
(10E,12E,14E,16E,18E)-octacosa-10,12,14,16,18-pentaenedioic acid
CID 12073778
(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(Z)-tetracos-15-enoic acid
CID 118104873
(Z)-undec-2-enedioic acid
CID 59435158
docosa-2,4,6,8,10-pentaenoic acid;(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid
CID 87118761
(10E,12Z)-hexadeca-10,12-dienoic acid
CID 87408133
20-oxoicosa-2,4,6,8-tetraenoic acid
CID 54530292
(33Z)-octatetraconta-2,33-dienedioic acid
CID 87703838

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-heptadeca-2,4,6-trienedioic acid?
The IUPAC name of (2E,4E,6E)-heptadeca-2,4,6-trienedioic acid (CID 87404781) is (2E,4E,6E)-heptadeca-2,4,6-trienedioic acid.
What is the SMILES notation for (2E,4E,6E)-heptadeca-2,4,6-trienedioic acid?
The canonical SMILES for (2E,4E,6E)-heptadeca-2,4,6-trienedioic acid is O=C(O)/C=C/C=C/C=C/CCCCCCCCCC(=O)O.
What is the InChIKey of (2E,4E,6E)-heptadeca-2,4,6-trienedioic acid?
The InChIKey is YIRKFCMQPFSCSI-WHVLXAOPSA-N. The full InChI is InChI=1S/C17H26O4/c18-16(19)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(20)21/h4,6,8,10,12,14H,1-3,5,7,9,11,13,15H2,(H,18,19)(H,20,21)/b6-4+,10-8+,14-12+.
What are the key properties of (2E,4E,6E)-heptadeca-2,4,6-trienedioic acid?
(2E,4E,6E)-heptadeca-2,4,6-trienedioic acid has a molecular weight of 294.39 g/mol, XLogP of 4.34, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-heptadeca-2,4,6-trienedioic acid is sourced from PubChem (CID 87404781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).