6-methylheptyl 2-methyl-3-prop-2-enoyloxypentadec-2-enoate

C27H48O4 — CID 175268025

IUPAC6-methylheptyl 2-methyl-3-prop-2-enoyloxypentadec-2-enoate
SMILESC=CC(=O)OC(CCCCCCCCCCCC)=C(C)C(=O)OCCCCCC(C)C
InChIInChI=1S/C27H48O4/c1-6-8-9-10-11-12-13-14-15-18-21-25(31-26(28)7-2)24(5)27(29)30-22-19-16-17-20-23(3)4/h7,23H,2,6,8-22H2,1,3-5H3
InChIKeyJGQNDUJAIRFTMC-UHFFFAOYSA-N
MW436.68 g/mol
LogP8.06
Rot. Bonds20

About 6-methylheptyl 2-methyl-3-prop-2-enoyloxypentadec-2-enoate

6-methylheptyl 2-methyl-3-prop-2-enoyloxypentadec-2-enoate (PubChem CID 175268025) has the molecular formula C27H48O4 and a molecular weight of 436.68 g/mol. Its IUPAC name is 6-methylheptyl 2-methyl-3-prop-2-enoyloxypentadec-2-enoate.

Molecular Properties

Compound Name6-methylheptyl 2-methyl-3-prop-2-enoyloxypentadec-2-enoate
PubChem CID175268025
Molecular FormulaC27H48O4
Molecular Weight436.68 g/mol
Exact Mass436.36
IUPAC Name6-methylheptyl 2-methyl-3-prop-2-enoyloxypentadec-2-enoate
SMILESC=CC(=O)OC(CCCCCCCCCCCC)=C(C)C(=O)OCCCCCC(C)C
InChIInChI=1S/C27H48O4/c1-6-8-9-10-11-12-13-14-15-18-21-25(31-26(28)7-2)24(5)27(29)30-22-19-16-17-20-23(3)4/h7,23H,2,6,8-22H2,1,3-5H3
InChIKeyJGQNDUJAIRFTMC-UHFFFAOYSA-N
XLogP8.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-methylheptyl 2,14-dimethyl-3-prop-2-enoyloxypentadec-2-enoate
CID 175416631
dodecanoic acid;6-methylheptyl prop-2-enoate
CID 174662235
6-methylheptyl prop-2-enoate;tetradecanoic acid
CID 174386474
butyl 2-methylprop-2-enoate;6-methylheptyl prop-2-enoate
CID 175726078
decyl prop-2-enoate;dodecyl prop-2-enoate;3-methylbutyl prop-2-enoate;octadecyl prop-2-enoate;octyl prop-2-enoate
CID 175298158
6-methylheptyl dodecanoate;prop-2-enoic acid
CID 174662232
6-methylheptyl prop-2-enoate;2-propylideneoctanoic acid
CID 161048560
dioctyl (Z)-2,3-bis(6-methylheptyl)but-2-enedioate;λ2-stannane
CID 174461876
methyl 2-methyl-3-prop-2-enoyloxyhept-2-enoate
CID 174418180
7-methyltridecyl prop-2-enoate
CID 139834261
6-methyltetradecyl prop-2-enoate
CID 87169125
nonyl 14-methylpentadecanoate
CID 139914382

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl 2-methyl-3-prop-2-enoyloxypentadec-2-enoate?
The IUPAC name of 6-methylheptyl 2-methyl-3-prop-2-enoyloxypentadec-2-enoate (CID 175268025) is 6-methylheptyl 2-methyl-3-prop-2-enoyloxypentadec-2-enoate.
What is the SMILES notation for 6-methylheptyl 2-methyl-3-prop-2-enoyloxypentadec-2-enoate?
The canonical SMILES for 6-methylheptyl 2-methyl-3-prop-2-enoyloxypentadec-2-enoate is C=CC(=O)OC(CCCCCCCCCCCC)=C(C)C(=O)OCCCCCC(C)C.
What is the InChIKey of 6-methylheptyl 2-methyl-3-prop-2-enoyloxypentadec-2-enoate?
The InChIKey is JGQNDUJAIRFTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O4/c1-6-8-9-10-11-12-13-14-15-18-21-25(31-26(28)7-2)24(5)27(29)30-22-19-16-17-20-23(3)4/h7,23H,2,6,8-22H2,1,3-5H3.
What are the key properties of 6-methylheptyl 2-methyl-3-prop-2-enoyloxypentadec-2-enoate?
6-methylheptyl 2-methyl-3-prop-2-enoyloxypentadec-2-enoate has a molecular weight of 436.68 g/mol, XLogP of 8.06, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl 2-methyl-3-prop-2-enoyloxypentadec-2-enoate is sourced from PubChem (CID 175268025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).