carbonic acid;(Z)-octadec-9-ene

C20H40O6 — CID 87599003

IUPACcarbonic acid;(Z)-octadec-9-ene
SMILESCCCCCCCC/C=C\CCCCCCCC.O=C(O)O.O=C(O)O
InChIInChI=1S/C18H36.2CH2O3/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;2*2-1(3)4/h17-18H,3-16H2,1-2H3;2*(H2,2,3,4)/b18-17-;;
InChIKeyGXEQKDPVWIEYAW-NSGFTINJSA-N
MW376.53 g/mol
LogP7.49
Rot. Bonds14

About carbonic acid;(Z)-octadec-9-ene

carbonic acid;(Z)-octadec-9-ene (PubChem CID 87599003) has the molecular formula C20H40O6 and a molecular weight of 376.53 g/mol. Its IUPAC name is carbonic acid;(Z)-octadec-9-ene.

Molecular Properties

Compound Namecarbonic acid;(Z)-octadec-9-ene
PubChem CID87599003
Molecular FormulaC20H40O6
Molecular Weight376.53 g/mol
Exact Mass376.28
IUPAC Namecarbonic acid;(Z)-octadec-9-ene
SMILESCCCCCCCC/C=C\CCCCCCCC.O=C(O)O.O=C(O)O
InChIInChI=1S/C18H36.2CH2O3/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;2*2-1(3)4/h17-18H,3-16H2,1-2H3;2*(H2,2,3,4)/b18-17-;;
InChIKeyGXEQKDPVWIEYAW-NSGFTINJSA-N
XLogP7.49
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.53
LogP ≤ 57.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;(E)-tetradec-7-ene
CID 174697247
docos-13-enoic acid
CID 173024393
nonacos-6-enoic acid
CID 169277319
octadecanoic acid;bis((Z)-octadec-9-enoic acid)
CID 88752533
nonadec-4-enoic acid
CID 56637756
(E)-hexadec-8-enoic acid
CID 6430788
acetic acid;(Z)-dec-3-ene
CID 174912778
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
heptadec-4-enoic acid
CID 56621766
decanoic acid;octadec-9-enoic acid
CID 173212255

Frequently Asked Questions

What is the IUPAC name of carbonic acid;(Z)-octadec-9-ene?
The IUPAC name of carbonic acid;(Z)-octadec-9-ene (CID 87599003) is carbonic acid;(Z)-octadec-9-ene.
What is the SMILES notation for carbonic acid;(Z)-octadec-9-ene?
The canonical SMILES for carbonic acid;(Z)-octadec-9-ene is CCCCCCCC/C=C\CCCCCCCC.O=C(O)O.O=C(O)O.
What is the InChIKey of carbonic acid;(Z)-octadec-9-ene?
The InChIKey is GXEQKDPVWIEYAW-NSGFTINJSA-N. The full InChI is InChI=1S/C18H36.2CH2O3/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;2*2-1(3)4/h17-18H,3-16H2,1-2H3;2*(H2,2,3,4)/b18-17-;;.
What are the key properties of carbonic acid;(Z)-octadec-9-ene?
carbonic acid;(Z)-octadec-9-ene has a molecular weight of 376.53 g/mol, XLogP of 7.49, 14 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;(Z)-octadec-9-ene is sourced from PubChem (CID 87599003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).