[(2Z,6E,10S)-10-hydroxy-2,10-dimethyldodeca-2,6,11-trienyl] (Z)-2-methylbut-2-enoate

C19H30O3 — CID 163087966

IUPAC[(2Z,6E,10S)-10-hydroxy-2,10-dimethyldodeca-2,6,11-trienyl] (Z)-2-methylbut-2-enoate
SMILESC=C[C@@](C)(O)CC/C=C/CC/C=C(/C)COC(=O)/C(C)=C\C
InChIInChI=1S/C19H30O3/c1-6-17(4)18(20)22-15-16(3)13-11-9-8-10-12-14-19(5,21)7-2/h6-8,10,13,21H,2,9,11-12,14-15H2,1,3-5H3/b10-8+,16-13-,17-6-/t19-/m1/s1
InChIKeyLCAYDRNPXBOYQE-UVUWXFTHSA-N
MW306.45 g/mol
LogP4.50
Rot. Bonds10

About [(2Z,6E,10S)-10-hydroxy-2,10-dimethyldodeca-2,6,11-trienyl] (Z)-2-methylbut-2-enoate

[(2Z,6E,10S)-10-hydroxy-2,10-dimethyldodeca-2,6,11-trienyl] (Z)-2-methylbut-2-enoate (PubChem CID 163087966) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is [(2Z,6E,10S)-10-hydroxy-2,10-dimethyldodeca-2,6,11-trienyl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2Z,6E,10S)-10-hydroxy-2,10-dimethyldodeca-2,6,11-trienyl] (Z)-2-methylbut-2-enoate
PubChem CID163087966
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name[(2Z,6E,10S)-10-hydroxy-2,10-dimethyldodeca-2,6,11-trienyl] (Z)-2-methylbut-2-enoate
SMILESC=C[C@@](C)(O)CC/C=C/CC/C=C(/C)COC(=O)/C(C)=C\C
InChIInChI=1S/C19H30O3/c1-6-17(4)18(20)22-15-16(3)13-11-9-8-10-12-14-19(5,21)7-2/h6-8,10,13,21H,2,9,11-12,14-15H2,1,3-5H3/b10-8+,16-13-,17-6-/t19-/m1/s1
InChIKeyLCAYDRNPXBOYQE-UVUWXFTHSA-N
XLogP4.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2Z,6E,10S)-10-hydroxy-2,10-dimethyldodeca-2,6,11-trienyl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

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CID 6440973
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6-Hydroxy-2,6-dimethyl-2,7-Octadienoic acid
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CID 6444600
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CID 10845194
Boletinin J
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Boletinin H
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(2E,6E)-8-{[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy}-2,6-dimethylocta-2,6-dienoic acid
CID 53262794
(2E,6E)-8-{[(2E,6E)-8-acetoxy-2,6-dimethylocta-2,6-dienoyl]oxy}-2,6-dimethylocta-2,6-dienoic acid
CID 53355888
[(2E,6E,8R,10S)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trienyl] acetate
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Cineromycin B
CID 11220127

Frequently Asked Questions

What is the IUPAC name of [(2Z,6E,10S)-10-hydroxy-2,10-dimethyldodeca-2,6,11-trienyl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(2Z,6E,10S)-10-hydroxy-2,10-dimethyldodeca-2,6,11-trienyl] (Z)-2-methylbut-2-enoate (CID 163087966) is [(2Z,6E,10S)-10-hydroxy-2,10-dimethyldodeca-2,6,11-trienyl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(2Z,6E,10S)-10-hydroxy-2,10-dimethyldodeca-2,6,11-trienyl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(2Z,6E,10S)-10-hydroxy-2,10-dimethyldodeca-2,6,11-trienyl] (Z)-2-methylbut-2-enoate is C=C[C@@](C)(O)CC/C=C/CC/C=C(/C)COC(=O)/C(C)=C\C.
What is the InChIKey of [(2Z,6E,10S)-10-hydroxy-2,10-dimethyldodeca-2,6,11-trienyl] (Z)-2-methylbut-2-enoate?
The InChIKey is LCAYDRNPXBOYQE-UVUWXFTHSA-N. The full InChI is InChI=1S/C19H30O3/c1-6-17(4)18(20)22-15-16(3)13-11-9-8-10-12-14-19(5,21)7-2/h6-8,10,13,21H,2,9,11-12,14-15H2,1,3-5H3/b10-8+,16-13-,17-6-/t19-/m1/s1.
What are the key properties of [(2Z,6E,10S)-10-hydroxy-2,10-dimethyldodeca-2,6,11-trienyl] (Z)-2-methylbut-2-enoate?
[(2Z,6E,10S)-10-hydroxy-2,10-dimethyldodeca-2,6,11-trienyl] (Z)-2-methylbut-2-enoate has a molecular weight of 306.45 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,6E,10S)-10-hydroxy-2,10-dimethyldodeca-2,6,11-trienyl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163087966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).