hexane-1,1-diol;2-methylprop-2-enoyl 11-methyl-2-methylidenedodecanoate

C24H44O5 — CID 118162576

IUPAChexane-1,1-diol;2-methylprop-2-enoyl 11-methyl-2-methylidenedodecanoate
SMILESC=C(C)C(=O)OC(=O)C(=C)CCCCCCCCC(C)C.CCCCCC(O)O
InChIInChI=1S/C18H30O3.C6H14O2/c1-14(2)12-10-8-6-7-9-11-13-16(5)18(20)21-17(19)15(3)4;1-2-3-4-5-6(7)8/h14H,3,5-13H2,1-2,4H3;6-8H,2-5H2,1H3
InChIKeyFPSOPJJSSMCRKT-UHFFFAOYSA-N
MW412.61 g/mol
LogP5.84
Rot. Bonds15

About hexane-1,1-diol;2-methylprop-2-enoyl 11-methyl-2-methylidenedodecanoate

hexane-1,1-diol;2-methylprop-2-enoyl 11-methyl-2-methylidenedodecanoate (PubChem CID 118162576) has the molecular formula C24H44O5 and a molecular weight of 412.61 g/mol. Its IUPAC name is hexane-1,1-diol;2-methylprop-2-enoyl 11-methyl-2-methylidenedodecanoate.

Molecular Properties

Compound Namehexane-1,1-diol;2-methylprop-2-enoyl 11-methyl-2-methylidenedodecanoate
PubChem CID118162576
Molecular FormulaC24H44O5
Molecular Weight412.61 g/mol
Exact Mass412.32
IUPAC Namehexane-1,1-diol;2-methylprop-2-enoyl 11-methyl-2-methylidenedodecanoate
SMILESC=C(C)C(=O)OC(=O)C(=C)CCCCCCCCC(C)C.CCCCCC(O)O
InChIInChI=1S/C18H30O3.C6H14O2/c1-14(2)12-10-8-6-7-9-11-13-16(5)18(20)21-17(19)15(3)4;1-2-3-4-5-6(7)8/h14H,3,5-13H2,1-2,4H3;6-8H,2-5H2,1H3
InChIKeyFPSOPJJSSMCRKT-UHFFFAOYSA-N
XLogP5.84
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylidenetetradecanoyl 2-methylidenetetradecanoate
CID 175288875
butyl 8,8-dihydroxy-2-methylideneoctanoate
CID 88685584
3-methylbutyl 2-methylideneoctanoate
CID 174563366
methyl 8-methyl-2-methylidenenonanoate
CID 141066722
bis(2-methylprop-2-enoic acid);nonadecane-1,1-diol
CID 175364016
decane;ethene;hexane;2-methylheptane;2-methylprop-1-ene;nonane
CID 172567112
dodecanoyl 16-methylheptadecanoate
CID 141056347
2-methylnonadecane;propan-2-one
CID 141405407
2-methylprop-2-enoyl decanoate;zinc
CID 174880295
2-methylprop-2-enoyl dodecanoate;zinc
CID 175007259
35-methylhexatriacontan-18-one
CID 154265958
1-hydroxydocosyl 2-methylprop-2-enoate
CID 140734527

Frequently Asked Questions

What is the IUPAC name of hexane-1,1-diol;2-methylprop-2-enoyl 11-methyl-2-methylidenedodecanoate?
The IUPAC name of hexane-1,1-diol;2-methylprop-2-enoyl 11-methyl-2-methylidenedodecanoate (CID 118162576) is hexane-1,1-diol;2-methylprop-2-enoyl 11-methyl-2-methylidenedodecanoate.
What is the SMILES notation for hexane-1,1-diol;2-methylprop-2-enoyl 11-methyl-2-methylidenedodecanoate?
The canonical SMILES for hexane-1,1-diol;2-methylprop-2-enoyl 11-methyl-2-methylidenedodecanoate is C=C(C)C(=O)OC(=O)C(=C)CCCCCCCCC(C)C.CCCCCC(O)O.
What is the InChIKey of hexane-1,1-diol;2-methylprop-2-enoyl 11-methyl-2-methylidenedodecanoate?
The InChIKey is FPSOPJJSSMCRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3.C6H14O2/c1-14(2)12-10-8-6-7-9-11-13-16(5)18(20)21-17(19)15(3)4;1-2-3-4-5-6(7)8/h14H,3,5-13H2,1-2,4H3;6-8H,2-5H2,1H3.
What are the key properties of hexane-1,1-diol;2-methylprop-2-enoyl 11-methyl-2-methylidenedodecanoate?
hexane-1,1-diol;2-methylprop-2-enoyl 11-methyl-2-methylidenedodecanoate has a molecular weight of 412.61 g/mol, XLogP of 5.84, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,1-diol;2-methylprop-2-enoyl 11-methyl-2-methylidenedodecanoate is sourced from PubChem (CID 118162576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).