(6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl) 2-methylbut-2-enoate

C20H30O3 — CID 162972710

IUPAC(6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl) 2-methylbut-2-enoate
SMILESC=CC(C)=CC=CC(C)(O)CC(C=C(C)C)OC(=O)C(C)=CC
InChIInChI=1S/C20H30O3/c1-8-16(5)11-10-12-20(7,22)14-18(13-15(3)4)23-19(21)17(6)9-2/h8-13,18,22H,1,14H2,2-7H3
InChIKeyDVOGANCJBAEQAP-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.66
Rot. Bonds8

About (6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl) 2-methylbut-2-enoate

(6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl) 2-methylbut-2-enoate (PubChem CID 162972710) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl) 2-methylbut-2-enoate
PubChem CID162972710
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl) 2-methylbut-2-enoate
SMILESC=CC(C)=CC=CC(C)(O)CC(C=C(C)C)OC(=O)C(C)=CC
InChIInChI=1S/C20H30O3/c1-8-16(5)11-10-12-20(7,22)14-18(13-15(3)4)23-19(21)17(6)9-2/h8-13,18,22H,1,14H2,2-7H3
InChIKeyDVOGANCJBAEQAP-UHFFFAOYSA-N
XLogP4.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 6433556
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[(2E,6E,8R,10S)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trienyl] acetate
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chaxalactin A, (rel)-
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[(2E,6E,10S)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trienyl] acetate
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CID 10589735
(3E,5R,6E,8S,9E,13S,14R)-5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
CID 10710089
[(4S,6E,8S,10R)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate
CID 14167377
[(4S,6E,8S,10R)-8-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate
CID 14707122

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl) 2-methylbut-2-enoate?
The IUPAC name of (6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl) 2-methylbut-2-enoate (CID 162972710) is (6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl) 2-methylbut-2-enoate.
What is the SMILES notation for (6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl) 2-methylbut-2-enoate?
The canonical SMILES for (6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl) 2-methylbut-2-enoate is C=CC(C)=CC=CC(C)(O)CC(C=C(C)C)OC(=O)C(C)=CC.
What is the InChIKey of (6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl) 2-methylbut-2-enoate?
The InChIKey is DVOGANCJBAEQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-8-16(5)11-10-12-20(7,22)14-18(13-15(3)4)23-19(21)17(6)9-2/h8-13,18,22H,1,14H2,2-7H3.
What are the key properties of (6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl) 2-methylbut-2-enoate?
(6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl) 2-methylbut-2-enoate has a molecular weight of 318.46 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl) 2-methylbut-2-enoate is sourced from PubChem (CID 162972710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).