6-methylheptyl prop-2-enoate;prop-2-enamide

C14H25NO3 — CID 6452299

IUPAC6-methylheptyl prop-2-enoate;prop-2-enamide
SMILESC=CC(=O)OCCCCCC(C)C.C=CC(N)=O
InChIInChI=1S/C11H20O2.C3H5NO/c1-4-11(12)13-9-7-5-6-8-10(2)3;1-2-3(4)5/h4,10H,1,5-9H2,2-3H3;2H,1H2,(H2,4,5)
InChIKeyXVKLGCDWSRXKNR-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.59
Rot. Bonds8

About 6-methylheptyl prop-2-enoate;prop-2-enamide

6-methylheptyl prop-2-enoate;prop-2-enamide (PubChem CID 6452299) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 6-methylheptyl prop-2-enoate;prop-2-enamide.

Molecular Properties

Compound Name6-methylheptyl prop-2-enoate;prop-2-enamide
PubChem CID6452299
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name6-methylheptyl prop-2-enoate;prop-2-enamide
SMILESC=CC(=O)OCCCCCC(C)C.C=CC(N)=O
InChIInChI=1S/C11H20O2.C3H5NO/c1-4-11(12)13-9-7-5-6-8-10(2)3;1-2-3(4)5/h4,10H,1,5-9H2,2-3H3;2H,1H2,(H2,4,5)
InChIKeyXVKLGCDWSRXKNR-UHFFFAOYSA-N
XLogP2.59
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate
CID 174829872
6-methylheptyl prop-2-enoate;oxirane
CID 159134071
isocyanic acid;6-methylheptyl prop-2-enoate
CID 175511930
decyl prop-2-enoate;dodecyl prop-2-enoate;3-methylbutyl prop-2-enoate;octadecyl prop-2-enoate;octyl prop-2-enoate
CID 175298158
dodecanoic acid;6-methylheptyl prop-2-enoate
CID 174662235
6-methylheptyl prop-2-enoate;tetradecanoic acid
CID 174386474
bis(11-methyldodecyl) (E)-but-2-enedioate
CID 6366102
butyl 2-methylprop-2-enoate;6-methylheptyl prop-2-enoate
CID 175726078
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
(6-methyl-5-propan-2-ylheptyl) prop-2-enoate
CID 162450476
pentyl prop-2-enoate;prop-2-enamide
CID 175210545

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl prop-2-enoate;prop-2-enamide?
The IUPAC name of 6-methylheptyl prop-2-enoate;prop-2-enamide (CID 6452299) is 6-methylheptyl prop-2-enoate;prop-2-enamide.
What is the SMILES notation for 6-methylheptyl prop-2-enoate;prop-2-enamide?
The canonical SMILES for 6-methylheptyl prop-2-enoate;prop-2-enamide is C=CC(=O)OCCCCCC(C)C.C=CC(N)=O.
What is the InChIKey of 6-methylheptyl prop-2-enoate;prop-2-enamide?
The InChIKey is XVKLGCDWSRXKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C3H5NO/c1-4-11(12)13-9-7-5-6-8-10(2)3;1-2-3(4)5/h4,10H,1,5-9H2,2-3H3;2H,1H2,(H2,4,5).
What are the key properties of 6-methylheptyl prop-2-enoate;prop-2-enamide?
6-methylheptyl prop-2-enoate;prop-2-enamide has a molecular weight of 255.36 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl prop-2-enoate;prop-2-enamide is sourced from PubChem (CID 6452299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).