octyl (Z)-2-dodecyloctadec-9-enoate

C38H74O2 — CID 154635313

IUPACoctyl (Z)-2-dodecyloctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCC(CCCCCCCCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C38H74O2/c1-4-7-10-13-16-18-20-21-22-23-25-27-29-32-35-37(38(39)40-36-33-30-15-12-9-6-3)34-31-28-26-24-19-17-14-11-8-5-2/h21-22,37H,4-20,23-36H2,1-3H3/b22-21-
InChIKeyFVRILSDUJGVEDI-DQRAZIAOSA-N
MW563.01 g/mol
LogP13.46
Rot. Bonds33

About octyl (Z)-2-dodecyloctadec-9-enoate

octyl (Z)-2-dodecyloctadec-9-enoate (PubChem CID 154635313) has the molecular formula C38H74O2 and a molecular weight of 563.01 g/mol. Its IUPAC name is octyl (Z)-2-dodecyloctadec-9-enoate.

Molecular Properties

Compound Nameoctyl (Z)-2-dodecyloctadec-9-enoate
PubChem CID154635313
Molecular FormulaC38H74O2
Molecular Weight563.01 g/mol
Exact Mass562.57
IUPAC Nameoctyl (Z)-2-dodecyloctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCC(CCCCCCCCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C38H74O2/c1-4-7-10-13-16-18-20-21-22-23-25-27-29-32-35-37(38(39)40-36-33-30-15-12-9-6-3)34-31-28-26-24-19-17-14-11-8-5-2/h21-22,37H,4-20,23-36H2,1-3H3/b22-21-
InChIKeyFVRILSDUJGVEDI-DQRAZIAOSA-N
XLogP13.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.01
LogP ≤ 513.46
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

dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280
ditridecyl 2-[(E)-icos-12-enyl]butanedioate
CID 101276991
ditridecyl 2-[(E)-henicos-9-enyl]butanedioate
CID 101277027
didodecyl 2-[(E)-icos-9-enyl]butanedioate
CID 101276969
didodecyl 2-[(E)-henicos-14-enyl]butanedioate
CID 101277012
ditridecyl 2-[(E)-henicos-15-enyl]butanedioate
CID 101277033
decyl 2-hexyltetradecanoate
CID 57466026
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-hexylpentadecanoate
CID 175318740
decyl 2-octyltetradecanoate
CID 87368194
hexadecyl 2-hexylicosanoate
CID 87088758
undecyl 2-heptyltridecanoate
CID 174740301

Frequently Asked Questions

What is the IUPAC name of octyl (Z)-2-dodecyloctadec-9-enoate?
The IUPAC name of octyl (Z)-2-dodecyloctadec-9-enoate (CID 154635313) is octyl (Z)-2-dodecyloctadec-9-enoate.
What is the SMILES notation for octyl (Z)-2-dodecyloctadec-9-enoate?
The canonical SMILES for octyl (Z)-2-dodecyloctadec-9-enoate is CCCCCCCC/C=C\CCCCCCC(CCCCCCCCCCCC)C(=O)OCCCCCCCC.
What is the InChIKey of octyl (Z)-2-dodecyloctadec-9-enoate?
The InChIKey is FVRILSDUJGVEDI-DQRAZIAOSA-N. The full InChI is InChI=1S/C38H74O2/c1-4-7-10-13-16-18-20-21-22-23-25-27-29-32-35-37(38(39)40-36-33-30-15-12-9-6-3)34-31-28-26-24-19-17-14-11-8-5-2/h21-22,37H,4-20,23-36H2,1-3H3/b22-21-.
What are the key properties of octyl (Z)-2-dodecyloctadec-9-enoate?
octyl (Z)-2-dodecyloctadec-9-enoate has a molecular weight of 563.01 g/mol, XLogP of 13.46, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (Z)-2-dodecyloctadec-9-enoate is sourced from PubChem (CID 154635313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).