heptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid

C22H40O4 — CID 159623260

IUPACheptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid
SMILESC=C(C)C(=O)OCCCCCCC.CCCCCCCC=C(C)C(=O)O
InChIInChI=1S/2C11H20O2/c1-4-5-6-7-8-9-13-11(12)10(2)3;1-3-4-5-6-7-8-9-10(2)11(12)13/h2,4-9H2,1,3H3;9H,3-8H2,1-2H3,(H,12,13)
InChIKeyMODWQJOSODMPPU-UHFFFAOYSA-N
MW368.56 g/mol
LogP6.45
Rot. Bonds14

About heptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid

heptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid (PubChem CID 159623260) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is heptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid.

Molecular Properties

Compound Nameheptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid
PubChem CID159623260
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Nameheptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid
SMILESC=C(C)C(=O)OCCCCCCC.CCCCCCCC=C(C)C(=O)O
InChIInChI=1S/2C11H20O2/c1-4-5-6-7-8-9-13-11(12)10(2)3;1-3-4-5-6-7-8-9-10(2)11(12)13/h2,4-9H2,1,3H3;9H,3-8H2,1-2H3,(H,12,13)
InChIKeyMODWQJOSODMPPU-UHFFFAOYSA-N
XLogP6.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.45
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

dodecyl 2-methylprop-2-enoate;2-methylhenicos-2-enoic acid;N-methylmethanamine;2-methyl-N-propylprop-2-enamide
CID 173412011
2-(2-methylprop-2-enoyloxy)ethyl 2-methylheptadec-2-enoate
CID 175232139
octadecyl 2-methyl-5-(2-methylprop-2-enoyloxy)pent-2-enoate
CID 57086036
dodecyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 18508448
[(Z)-octadec-9-enyl] 2-methylprop-2-enoate
CID 6436390
dodecyl 2-methylhenicos-2-enoate
CID 57172953
heptyl 2-methylundec-2-enoate
CID 174231744
icosyl 2-methyltricos-2-enoate
CID 90881383
heptyl 2-methylhexadec-2-enoate
CID 174820936
nonyl 2-methylnon-2-enoate
CID 175301846
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054

Frequently Asked Questions

What is the IUPAC name of heptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid?
The IUPAC name of heptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid (CID 159623260) is heptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid.
What is the SMILES notation for heptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid?
The canonical SMILES for heptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid is C=C(C)C(=O)OCCCCCCC.CCCCCCCC=C(C)C(=O)O.
What is the InChIKey of heptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid?
The InChIKey is MODWQJOSODMPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H20O2/c1-4-5-6-7-8-9-13-11(12)10(2)3;1-3-4-5-6-7-8-9-10(2)11(12)13/h2,4-9H2,1,3H3;9H,3-8H2,1-2H3,(H,12,13).
What are the key properties of heptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid?
heptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid has a molecular weight of 368.56 g/mol, XLogP of 6.45, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid is sourced from PubChem (CID 159623260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).