6-methylheptyl 2,14-dimethyl-3-prop-2-enoyloxypentadec-2-enoate

C28H50O4 — CID 175416631

IUPAC6-methylheptyl 2,14-dimethyl-3-prop-2-enoyloxypentadec-2-enoate
SMILESC=CC(=O)OC(CCCCCCCCCCC(C)C)=C(C)C(=O)OCCCCCC(C)C
InChIInChI=1S/C28H50O4/c1-7-27(29)32-26(21-17-13-11-9-8-10-12-15-19-23(2)3)25(6)28(30)31-22-18-14-16-20-24(4)5/h7,23-24H,1,8-22H2,2-6H3
InChIKeyBXSASHGGSHVHKC-UHFFFAOYSA-N
MW450.70 g/mol
LogP8.31
Rot. Bonds20

About 6-methylheptyl 2,14-dimethyl-3-prop-2-enoyloxypentadec-2-enoate

6-methylheptyl 2,14-dimethyl-3-prop-2-enoyloxypentadec-2-enoate (PubChem CID 175416631) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is 6-methylheptyl 2,14-dimethyl-3-prop-2-enoyloxypentadec-2-enoate.

Molecular Properties

Compound Name6-methylheptyl 2,14-dimethyl-3-prop-2-enoyloxypentadec-2-enoate
PubChem CID175416631
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Name6-methylheptyl 2,14-dimethyl-3-prop-2-enoyloxypentadec-2-enoate
SMILESC=CC(=O)OC(CCCCCCCCCCC(C)C)=C(C)C(=O)OCCCCCC(C)C
InChIInChI=1S/C28H50O4/c1-7-27(29)32-26(21-17-13-11-9-8-10-12-15-19-23(2)3)25(6)28(30)31-22-18-14-16-20-24(4)5/h7,23-24H,1,8-22H2,2-6H3
InChIKeyBXSASHGGSHVHKC-UHFFFAOYSA-N
XLogP8.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 58.31
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-methyl-3-prop-2-enoyloxypentadec-2-enoate
CID 175268025
6-methylheptyl prop-2-enoate;prop-2-enamide
CID 6452299
butyl 2-methylprop-2-enoate;6-methylheptyl prop-2-enoate
CID 175726078
(Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate
CID 174829872
bis(14-methylpentadecyl) oxalate
CID 88541014
dodecanoic acid;6-methylheptyl prop-2-enoate
CID 174662235
6-methylheptyl prop-2-enoate;tetradecanoic acid
CID 174386474
6-methylheptyl prop-2-enoate;oxirane
CID 159134071
isocyanic acid;6-methylheptyl prop-2-enoate
CID 175511930
2-hydroxybutyl 6-hydroxy-2-methyl-3-prop-2-enoyloxyhept-2-enoate
CID 175547756
bis(4-methylpentyl) oxalate
CID 6420411
methyl 2-methyl-3-prop-2-enoyloxyhept-2-enoate
CID 174418180

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl 2,14-dimethyl-3-prop-2-enoyloxypentadec-2-enoate?
The IUPAC name of 6-methylheptyl 2,14-dimethyl-3-prop-2-enoyloxypentadec-2-enoate (CID 175416631) is 6-methylheptyl 2,14-dimethyl-3-prop-2-enoyloxypentadec-2-enoate.
What is the SMILES notation for 6-methylheptyl 2,14-dimethyl-3-prop-2-enoyloxypentadec-2-enoate?
The canonical SMILES for 6-methylheptyl 2,14-dimethyl-3-prop-2-enoyloxypentadec-2-enoate is C=CC(=O)OC(CCCCCCCCCCC(C)C)=C(C)C(=O)OCCCCCC(C)C.
What is the InChIKey of 6-methylheptyl 2,14-dimethyl-3-prop-2-enoyloxypentadec-2-enoate?
The InChIKey is BXSASHGGSHVHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O4/c1-7-27(29)32-26(21-17-13-11-9-8-10-12-15-19-23(2)3)25(6)28(30)31-22-18-14-16-20-24(4)5/h7,23-24H,1,8-22H2,2-6H3.
What are the key properties of 6-methylheptyl 2,14-dimethyl-3-prop-2-enoyloxypentadec-2-enoate?
6-methylheptyl 2,14-dimethyl-3-prop-2-enoyloxypentadec-2-enoate has a molecular weight of 450.70 g/mol, XLogP of 8.31, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl 2,14-dimethyl-3-prop-2-enoyloxypentadec-2-enoate is sourced from PubChem (CID 175416631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).