heptanal;undec-10-enoic acid

C18H34O3 — CID 118865645

IUPACheptanal;undec-10-enoic acid
SMILESC=CCCCCCCCCC(=O)O.CCCCCCC=O
InChIInChI=1S/C11H20O2.C7H14O/c1-2-3-4-5-6-7-8-9-10-11(12)13;1-2-3-4-5-6-7-8/h2H,1,3-10H2,(H,12,13);7H,2-6H2,1H3
InChIKeyKVPHZVXQFVRICZ-UHFFFAOYSA-N
MW298.47 g/mol
LogP5.53
Rot. Bonds14

About heptanal;undec-10-enoic acid

heptanal;undec-10-enoic acid (PubChem CID 118865645) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is heptanal;undec-10-enoic acid.

Molecular Properties

Compound Nameheptanal;undec-10-enoic acid
PubChem CID118865645
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Nameheptanal;undec-10-enoic acid
SMILESC=CCCCCCCCCC(=O)O.CCCCCCC=O
InChIInChI=1S/C11H20O2.C7H14O/c1-2-3-4-5-6-7-8-9-10-11(12)13;1-2-3-4-5-6-7-8/h2H,1,3-10H2,(H,12,13);7H,2-6H2,1H3
InChIKeyKVPHZVXQFVRICZ-UHFFFAOYSA-N
XLogP5.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dec-1-ene;dec-9-enoic acid
CID 87497067
carbon dioxide;dodecanoic acid;undec-1-ene
CID 169429904
azane;bis(barium(2+));hydride;bis(octadecanoic acid);undec-10-enoic acid
CID 173307096
nonanal;oct-1-ene
CID 157284500
heptanal;hept-1-ene
CID 174946758
tritriacont-32-enoic acid
CID 54063641
nonadec-18-enoic acid
CID 543857
octadec-17-enoic acid
CID 5312444
hept-6-enoic acid;undec-10-enoic acid
CID 87675195
(5Z)-5-nonylidenenonadec-18-enal
CID 87998044
pentadec-14-en-7-one
CID 11528685
formaldehyde;octadec-9-enoic acid
CID 159210703

Frequently Asked Questions

What is the IUPAC name of heptanal;undec-10-enoic acid?
The IUPAC name of heptanal;undec-10-enoic acid (CID 118865645) is heptanal;undec-10-enoic acid.
What is the SMILES notation for heptanal;undec-10-enoic acid?
The canonical SMILES for heptanal;undec-10-enoic acid is C=CCCCCCCCCC(=O)O.CCCCCCC=O.
What is the InChIKey of heptanal;undec-10-enoic acid?
The InChIKey is KVPHZVXQFVRICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C7H14O/c1-2-3-4-5-6-7-8-9-10-11(12)13;1-2-3-4-5-6-7-8/h2H,1,3-10H2,(H,12,13);7H,2-6H2,1H3.
What are the key properties of heptanal;undec-10-enoic acid?
heptanal;undec-10-enoic acid has a molecular weight of 298.47 g/mol, XLogP of 5.53, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptanal;undec-10-enoic acid is sourced from PubChem (CID 118865645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).