but-2-enoic acid;(Z)-hexadec-5-ene

C20H38O2 — CID 175450029

IUPACbut-2-enoic acid;(Z)-hexadec-5-ene
SMILESCC=CC(=O)O.CCCC/C=C\CCCCCCCCCC
InChIInChI=1S/C16H32.C4H6O2/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-2-3-4(5)6/h9,11H,3-8,10,12-16H2,1-2H3;2-3H,1H3,(H,5,6)/b11-9-;
InChIKeyDYQVDDZIKBRDAS-KSIDEHCFSA-N
MW310.52 g/mol
LogP6.91
Rot. Bonds13

About but-2-enoic acid;(Z)-hexadec-5-ene

but-2-enoic acid;(Z)-hexadec-5-ene (PubChem CID 175450029) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is but-2-enoic acid;(Z)-hexadec-5-ene.

Molecular Properties

Compound Namebut-2-enoic acid;(Z)-hexadec-5-ene
PubChem CID175450029
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Namebut-2-enoic acid;(Z)-hexadec-5-ene
SMILESCC=CC(=O)O.CCCC/C=C\CCCCCCCCCC
InChIInChI=1S/C16H32.C4H6O2/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-2-3-4(5)6/h9,11H,3-8,10,12-16H2,1-2H3;2-3H,1H3,(H,5,6)/b11-9-;
InChIKeyDYQVDDZIKBRDAS-KSIDEHCFSA-N
XLogP6.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

icosa-2,12-dienoic acid
CID 174301675
icosa-2,11-dienoic acid
CID 54537818
but-2-enoic acid;tetracosane
CID 159276528
undec-2-enoic acid
CID 519180
acetic acid;(E)-tetradec-7-ene
CID 174697247
bis(heptadec-2-enoic acid);zinc
CID 172555643
octadec-2-enoic acid;hydrochloride
CID 175477245
alumane;hexadec-2-enoic acid
CID 174818671
copper;heptadec-2-enoic acid
CID 174878538
(Z)-oct-2-enoic acid
CID 5282713
carbonic acid;(Z)-octadec-9-ene
CID 87599003
(Z)-but-2-enedioic acid;dec-2-en-1-ol
CID 174232749

Frequently Asked Questions

What is the IUPAC name of but-2-enoic acid;(Z)-hexadec-5-ene?
The IUPAC name of but-2-enoic acid;(Z)-hexadec-5-ene (CID 175450029) is but-2-enoic acid;(Z)-hexadec-5-ene.
What is the SMILES notation for but-2-enoic acid;(Z)-hexadec-5-ene?
The canonical SMILES for but-2-enoic acid;(Z)-hexadec-5-ene is CC=CC(=O)O.CCCC/C=C\CCCCCCCCCC.
What is the InChIKey of but-2-enoic acid;(Z)-hexadec-5-ene?
The InChIKey is DYQVDDZIKBRDAS-KSIDEHCFSA-N. The full InChI is InChI=1S/C16H32.C4H6O2/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-2-3-4(5)6/h9,11H,3-8,10,12-16H2,1-2H3;2-3H,1H3,(H,5,6)/b11-9-;.
What are the key properties of but-2-enoic acid;(Z)-hexadec-5-ene?
but-2-enoic acid;(Z)-hexadec-5-ene has a molecular weight of 310.52 g/mol, XLogP of 6.91, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enoic acid;(Z)-hexadec-5-ene is sourced from PubChem (CID 175450029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).