(2E,6R)-6-butoxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid

C14H24O4 — CID 163010939

IUPAC(2E,6R)-6-butoxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid
SMILESC=C[C@@](C)(CC/C=C(\CO)C(=O)O)OCCCC
InChIInChI=1S/C14H24O4/c1-4-6-10-18-14(3,5-2)9-7-8-12(11-15)13(16)17/h5,8,15H,2,4,6-7,9-11H2,1,3H3,(H,16,17)/b12-8+/t14-/m0/s1
InChIKeyHDLIFVHZADXCSA-BCNIOPEESA-N
MW256.34 g/mol
LogP2.53
Rot. Bonds10

About (2E,6R)-6-butoxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid

(2E,6R)-6-butoxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid (PubChem CID 163010939) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is (2E,6R)-6-butoxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid.

Molecular Properties

Compound Name(2E,6R)-6-butoxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid
PubChem CID163010939
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name(2E,6R)-6-butoxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid
SMILESC=C[C@@](C)(CC/C=C(\CO)C(=O)O)OCCCC
InChIInChI=1S/C14H24O4/c1-4-6-10-18-14(3,5-2)9-7-8-12(11-15)13(16)17/h5,8,15H,2,4,6-7,9-11H2,1,3H3,(H,16,17)/b12-8+/t14-/m0/s1
InChIKeyHDLIFVHZADXCSA-BCNIOPEESA-N
XLogP2.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.53
H-Bond Donors ≤ 52
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'}

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Related Compounds

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Cineromycin B
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[(2E,6E,10S)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trienyl] acetate
CID 100992168
methyl (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienoate
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(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
(8,10-Dihydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl) acetate
CID 92012847
(3Z,5R,6Z,8S,9Z,13S,14R)-5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
CID 101991340
8-hydroxypregaliellalactone B
CID 146683487
Oxycineromycin B
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[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyl-8-oxododeca-2,6,11-trien-4-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of (2E,6R)-6-butoxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid?
The IUPAC name of (2E,6R)-6-butoxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid (CID 163010939) is (2E,6R)-6-butoxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid.
What is the SMILES notation for (2E,6R)-6-butoxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid?
The canonical SMILES for (2E,6R)-6-butoxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid is C=C[C@@](C)(CC/C=C(\CO)C(=O)O)OCCCC.
What is the InChIKey of (2E,6R)-6-butoxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid?
The InChIKey is HDLIFVHZADXCSA-BCNIOPEESA-N. The full InChI is InChI=1S/C14H24O4/c1-4-6-10-18-14(3,5-2)9-7-8-12(11-15)13(16)17/h5,8,15H,2,4,6-7,9-11H2,1,3H3,(H,16,17)/b12-8+/t14-/m0/s1.
What are the key properties of (2E,6R)-6-butoxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid?
(2E,6R)-6-butoxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid has a molecular weight of 256.34 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6R)-6-butoxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid is sourced from PubChem (CID 163010939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).