dodecyl (Z)-triacont-12-enoate

C42H82O2 — CID 170849367

IUPACdodecyl (Z)-triacont-12-enoate
SMILESCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C42H82O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42(43)44-41-39-37-35-33-14-12-10-8-6-4-2/h25-26H,3-24,27-41H2,1-2H3/b26-25-
InChIKeyRBSXFJOEENFPQS-QPLCGJKRSA-N
MW619.12 g/mol
LogP15.17
Rot. Bonds38

About dodecyl (Z)-triacont-12-enoate

dodecyl (Z)-triacont-12-enoate (PubChem CID 170849367) has the molecular formula C42H82O2 and a molecular weight of 619.12 g/mol. Its IUPAC name is dodecyl (Z)-triacont-12-enoate.

Molecular Properties

Compound Namedodecyl (Z)-triacont-12-enoate
PubChem CID170849367
Molecular FormulaC42H82O2
Molecular Weight619.12 g/mol
Exact Mass618.63
IUPAC Namedodecyl (Z)-triacont-12-enoate
SMILESCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C42H82O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42(43)44-41-39-37-35-33-14-12-10-8-6-4-2/h25-26H,3-24,27-41H2,1-2H3/b26-25-
InChIKeyRBSXFJOEENFPQS-QPLCGJKRSA-N
XLogP15.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.12
LogP ≤ 515.17
H-Bond Donors ≤ 50
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

tetracosyl (Z)-icos-11-enoate
CID 72710761
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639
4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate
CID 87250658
nonadecyl docos-13-enoate
CID 166097895

Frequently Asked Questions

What is the IUPAC name of dodecyl (Z)-triacont-12-enoate?
The IUPAC name of dodecyl (Z)-triacont-12-enoate (CID 170849367) is dodecyl (Z)-triacont-12-enoate.
What is the SMILES notation for dodecyl (Z)-triacont-12-enoate?
The canonical SMILES for dodecyl (Z)-triacont-12-enoate is CCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl (Z)-triacont-12-enoate?
The InChIKey is RBSXFJOEENFPQS-QPLCGJKRSA-N. The full InChI is InChI=1S/C42H82O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42(43)44-41-39-37-35-33-14-12-10-8-6-4-2/h25-26H,3-24,27-41H2,1-2H3/b26-25-.
What are the key properties of dodecyl (Z)-triacont-12-enoate?
dodecyl (Z)-triacont-12-enoate has a molecular weight of 619.12 g/mol, XLogP of 15.17, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl (Z)-triacont-12-enoate is sourced from PubChem (CID 170849367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).