7-methyloctyl 2-heptyl-9-methyldecanoate

C27H54O2 — CID 140636835

IUPAC7-methyloctyl 2-heptyl-9-methyldecanoate
SMILESCCCCCCCC(CCCCCCC(C)C)C(=O)OCCCCCCC(C)C
InChIInChI=1S/C27H54O2/c1-6-7-8-9-16-21-26(22-17-11-10-14-19-24(2)3)27(28)29-23-18-13-12-15-20-25(4)5/h24-26H,6-23H2,1-5H3
InChIKeyMVXJYONDEGVHCG-UHFFFAOYSA-N
MW410.73 g/mol
LogP9.11
Rot. Bonds21

About 7-methyloctyl 2-heptyl-9-methyldecanoate

7-methyloctyl 2-heptyl-9-methyldecanoate (PubChem CID 140636835) has the molecular formula C27H54O2 and a molecular weight of 410.73 g/mol. Its IUPAC name is 7-methyloctyl 2-heptyl-9-methyldecanoate.

Molecular Properties

Compound Name7-methyloctyl 2-heptyl-9-methyldecanoate
PubChem CID140636835
Molecular FormulaC27H54O2
Molecular Weight410.73 g/mol
Exact Mass410.41
IUPAC Name7-methyloctyl 2-heptyl-9-methyldecanoate
SMILESCCCCCCCC(CCCCCCC(C)C)C(=O)OCCCCCCC(C)C
InChIInChI=1S/C27H54O2/c1-6-7-8-9-16-21-26(22-17-11-10-14-19-24(2)3)27(28)29-23-18-13-12-15-20-25(4)5/h24-26H,6-23H2,1-5H3
InChIKeyMVXJYONDEGVHCG-UHFFFAOYSA-N
XLogP9.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

16-methylheptadecyl (2S)-2-hexyldecanoate
CID 99121761
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026
octyl 2-butyldocosanoate
CID 174740469
germane;pentyl 2-pentylheptanoate
CID 173457558
tetradecyl 2-butylhexanoate
CID 91318887
butyl 2-butyldocosanoate
CID 175080024

Frequently Asked Questions

What is the IUPAC name of 7-methyloctyl 2-heptyl-9-methyldecanoate?
The IUPAC name of 7-methyloctyl 2-heptyl-9-methyldecanoate (CID 140636835) is 7-methyloctyl 2-heptyl-9-methyldecanoate.
What is the SMILES notation for 7-methyloctyl 2-heptyl-9-methyldecanoate?
The canonical SMILES for 7-methyloctyl 2-heptyl-9-methyldecanoate is CCCCCCCC(CCCCCCC(C)C)C(=O)OCCCCCCC(C)C.
What is the InChIKey of 7-methyloctyl 2-heptyl-9-methyldecanoate?
The InChIKey is MVXJYONDEGVHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2/c1-6-7-8-9-16-21-26(22-17-11-10-14-19-24(2)3)27(28)29-23-18-13-12-15-20-25(4)5/h24-26H,6-23H2,1-5H3.
What are the key properties of 7-methyloctyl 2-heptyl-9-methyldecanoate?
7-methyloctyl 2-heptyl-9-methyldecanoate has a molecular weight of 410.73 g/mol, XLogP of 9.11, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloctyl 2-heptyl-9-methyldecanoate is sourced from PubChem (CID 140636835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).