propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate

C14H24O4 — CID 58298977

IUPACpropan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate
SMILESC=C(C)C(=O)OCCCCCCC(=O)OC(C)C
InChIInChI=1S/C14H24O4/c1-11(2)14(16)17-10-8-6-5-7-9-13(15)18-12(3)4/h12H,1,5-10H2,2-4H3
InChIKeyOUGXAQUTCIRRID-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.01
Rot. Bonds9

About propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate

propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate (PubChem CID 58298977) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate
PubChem CID58298977
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namepropan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate
SMILESC=C(C)C(=O)OCCCCCCC(=O)OC(C)C
InChIInChI=1S/C14H24O4/c1-11(2)14(16)17-10-8-6-5-7-9-13(15)18-12(3)4/h12H,1,5-10H2,2-4H3
InChIKeyOUGXAQUTCIRRID-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate
CID 59532922
3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 134453301
9-propan-2-yloxynonyl 2-methylprop-2-enoate
CID 58451766
propan-2-yl 8-methyl-7-oxonon-8-enoate
CID 58451728
7-methyloct-7-enyl 2-methylprop-2-enoate
CID 54224103
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
9-(2-methylprop-2-enoyloxy)nonanoic acid
CID 58887171
14-(2-methylprop-2-enoyloxy)tetradecanoic acid
CID 139687613
hexadecyl hexadecanoate;propan-2-yl hexadecanoate
CID 160751215
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate
CID 102447588

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate?
The IUPAC name of propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate (CID 58298977) is propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate.
What is the SMILES notation for propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate?
The canonical SMILES for propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate is C=C(C)C(=O)OCCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate?
The InChIKey is OUGXAQUTCIRRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-11(2)14(16)17-10-8-6-5-7-9-13(15)18-12(3)4/h12H,1,5-10H2,2-4H3.
What are the key properties of propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate?
propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate has a molecular weight of 256.34 g/mol, XLogP of 3.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate is sourced from PubChem (CID 58298977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).