(Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate

C15H24O6 — CID 174829872

IUPAC(Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate
SMILESC=CC(=O)OCCCCCC(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C11H20O2.C4H4O4/c1-4-11(12)13-9-7-5-6-8-10(2)3;5-3(6)1-2-4(7)8/h4,10H,1,5-9H2,2-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyHRARINPOIZATMX-BTJKTKAUSA-N
MW300.35 g/mol
LogP2.64
Rot. Bonds9

About (Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate

(Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate (PubChem CID 174829872) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate
PubChem CID174829872
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name(Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate
SMILESC=CC(=O)OCCCCCC(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C11H20O2.C4H4O4/c1-4-11(12)13-9-7-5-6-8-10(2)3;5-3(6)1-2-4(7)8/h4,10H,1,5-9H2,2-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyHRARINPOIZATMX-BTJKTKAUSA-N
XLogP2.64
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.64
H-Bond Donors ≤ 52
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

6-methylheptyl prop-2-enoate;prop-2-enamide
CID 6452299
(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid
CID 156869837
(Z)-4-(9-methyldecoxy)-4-oxobut-2-enoic acid
CID 156869843
isocyanic acid;6-methylheptyl prop-2-enoate
CID 175511930
6-methylheptyl prop-2-enoate;oxirane
CID 159134071
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
4-oxo-4-(4-prop-2-enoyloxybutoxy)but-2-enoic acid
CID 73413412
decyl prop-2-enoate;dodecyl prop-2-enoate;3-methylbutyl prop-2-enoate;octadecyl prop-2-enoate;octyl prop-2-enoate
CID 175298158
methyl 6-methylheptyl carbonate;prop-2-enoic acid
CID 175279781
butyl 2-methylprop-2-enoate;6-methylheptyl prop-2-enoate
CID 175726078

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate?
The IUPAC name of (Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate (CID 174829872) is (Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate.
What is the SMILES notation for (Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate?
The canonical SMILES for (Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate is C=CC(=O)OCCCCCC(C)C.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate?
The InChIKey is HRARINPOIZATMX-BTJKTKAUSA-N. The full InChI is InChI=1S/C11H20O2.C4H4O4/c1-4-11(12)13-9-7-5-6-8-10(2)3;5-3(6)1-2-4(7)8/h4,10H,1,5-9H2,2-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate?
(Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate has a molecular weight of 300.35 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate is sourced from PubChem (CID 174829872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).