hexadeca-6,8,14-trien-10,12-diynoic acid

C16H18O2 — CID 85034016

IUPAChexadeca-6,8,14-trien-10,12-diynoic acid
SMILESCC=CC#CC#CC=CC=CCCCCC(=O)O
InChIInChI=1S/C16H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-3,8-11H,12-15H2,1H3,(H,17,18)
InChIKeyQRMUVFBZROTBPM-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.33
Rot. Bonds6

About hexadeca-6,8,14-trien-10,12-diynoic acid

hexadeca-6,8,14-trien-10,12-diynoic acid (PubChem CID 85034016) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is hexadeca-6,8,14-trien-10,12-diynoic acid.

Molecular Properties

Compound Namehexadeca-6,8,14-trien-10,12-diynoic acid
PubChem CID85034016
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Namehexadeca-6,8,14-trien-10,12-diynoic acid
SMILESCC=CC#CC#CC=CC=CCCCCC(=O)O
InChIInChI=1S/C16H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-3,8-11H,12-15H2,1H3,(H,17,18)
InChIKeyQRMUVFBZROTBPM-UHFFFAOYSA-N
XLogP3.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trideca-9,11-dienoic acid
CID 56613919
(12Z,14Z)-hexadeca-12,14-dienoic acid
CID 118342328
(5E,7E)-nona-5,7-dienoic acid
CID 5312593
(10E,12E,14E,16E,18E)-octacosa-10,12,14,16,18-pentaenedioic acid
CID 12073778
methyl octadeca-7,9,16-trien-11,13-diynoate
CID 162789825
(7Z,9E)-octadeca-7,9-dienoic acid
CID 10214758
dodeca-7,9-dienoic acid
CID 78383934
(6E,8E,10E)-pentadeca-6,8,10-trienoic acid
CID 101132736
(10E,12Z)-hexadeca-10,12-dienoic acid
CID 87408133
(10E,12E)-octadeca-10,12-dienoic acid
CID 5282801
(9E,11Z)-henicosa-9,11-dienoic acid
CID 102012523
heptacosa-12,14-dienoic acid
CID 172824582

Frequently Asked Questions

What is the IUPAC name of hexadeca-6,8,14-trien-10,12-diynoic acid?
The IUPAC name of hexadeca-6,8,14-trien-10,12-diynoic acid (CID 85034016) is hexadeca-6,8,14-trien-10,12-diynoic acid.
What is the SMILES notation for hexadeca-6,8,14-trien-10,12-diynoic acid?
The canonical SMILES for hexadeca-6,8,14-trien-10,12-diynoic acid is CC=CC#CC#CC=CC=CCCCCC(=O)O.
What is the InChIKey of hexadeca-6,8,14-trien-10,12-diynoic acid?
The InChIKey is QRMUVFBZROTBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-3,8-11H,12-15H2,1H3,(H,17,18).
What are the key properties of hexadeca-6,8,14-trien-10,12-diynoic acid?
hexadeca-6,8,14-trien-10,12-diynoic acid has a molecular weight of 242.32 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadeca-6,8,14-trien-10,12-diynoic acid is sourced from PubChem (CID 85034016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).