30-methylhentriacontyl tetradec-9-enoate

C46H90O2 — CID 174214830

IUPAC30-methylhentriacontyl tetradec-9-enoate
SMILESCCCCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C46H90O2/c1-4-5-6-7-8-9-27-31-34-37-40-43-46(47)48-44-41-38-35-32-29-26-24-22-20-18-16-14-12-10-11-13-15-17-19-21-23-25-28-30-33-36-39-42-45(2)3/h7-8,45H,4-6,9-44H2,1-3H3
InChIKeyOJZYQRUUEXQRJX-UHFFFAOYSA-N
MW675.22 g/mol
LogP16.59
Rot. Bonds41

About 30-methylhentriacontyl tetradec-9-enoate

30-methylhentriacontyl tetradec-9-enoate (PubChem CID 174214830) has the molecular formula C46H90O2 and a molecular weight of 675.22 g/mol. Its IUPAC name is 30-methylhentriacontyl tetradec-9-enoate.

Molecular Properties

Compound Name30-methylhentriacontyl tetradec-9-enoate
PubChem CID174214830
Molecular FormulaC46H90O2
Molecular Weight675.22 g/mol
Exact Mass674.69
IUPAC Name30-methylhentriacontyl tetradec-9-enoate
SMILESCCCCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C46H90O2/c1-4-5-6-7-8-9-27-31-34-37-40-43-46(47)48-44-41-38-35-32-29-26-24-22-20-18-16-14-12-10-11-13-15-17-19-21-23-25-28-30-33-36-39-42-45(2)3/h7-8,45H,4-6,9-44H2,1-3H3
InChIKeyOJZYQRUUEXQRJX-UHFFFAOYSA-N
XLogP16.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds41
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.22
LogP ≤ 516.59
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

15-methylhexadecyl tetradec-9-enoate
CID 174214835
17-methyloctadecyl tetradec-9-enoate
CID 174214768
15-methylhexadecyl (Z)-tetradec-9-enoate
CID 166098405
13-methyltetradecyl tetradec-9-enoate
CID 174214919
10-methylundecyl octadec-9-enoate
CID 54249293
27-methyloctacosyl (Z)-octadec-9-enoate
CID 166098380
6-methylheptyl (Z)-hexadec-9-enoate
CID 141240079
33-methyltetratriacontyl tetracos-15-enoate
CID 166097594
32-methyltritriacontyl icos-11-enoate
CID 170564105
35-methylhexatriacontyl icos-13-enoate
CID 170564229
39-methyltetracontyl (Z)-hexadec-9-enoate
CID 166097674
38-methylnonatriacontyl icos-13-enoate
CID 170564197

Frequently Asked Questions

What is the IUPAC name of 30-methylhentriacontyl tetradec-9-enoate?
The IUPAC name of 30-methylhentriacontyl tetradec-9-enoate (CID 174214830) is 30-methylhentriacontyl tetradec-9-enoate.
What is the SMILES notation for 30-methylhentriacontyl tetradec-9-enoate?
The canonical SMILES for 30-methylhentriacontyl tetradec-9-enoate is CCCCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 30-methylhentriacontyl tetradec-9-enoate?
The InChIKey is OJZYQRUUEXQRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H90O2/c1-4-5-6-7-8-9-27-31-34-37-40-43-46(47)48-44-41-38-35-32-29-26-24-22-20-18-16-14-12-10-11-13-15-17-19-21-23-25-28-30-33-36-39-42-45(2)3/h7-8,45H,4-6,9-44H2,1-3H3.
What are the key properties of 30-methylhentriacontyl tetradec-9-enoate?
30-methylhentriacontyl tetradec-9-enoate has a molecular weight of 675.22 g/mol, XLogP of 16.59, 41 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 30-methylhentriacontyl tetradec-9-enoate is sourced from PubChem (CID 174214830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).