3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid

C14H24O5 — CID 163057760

IUPAC3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid
SMILESC=CC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O
InChIInChI=1S/C14H24O5/c1-6-8(2)12(18)9(3)13(19)14(4,5)10(15)7-11(16)17/h6,8-10,12,15,18H,1,7H2,2-5H3,(H,16,17)
InChIKeyWBUJALCHSNKAMZ-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.24
Rot. Bonds8

About 3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid

3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid (PubChem CID 163057760) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is 3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid.

Molecular Properties

Compound Name3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid
PubChem CID163057760
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid
SMILESC=CC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O
InChIInChI=1S/C14H24O5/c1-6-8(2)12(18)9(3)13(19)14(4,5)10(15)7-11(16)17/h6,8-10,12,15,18H,1,7H2,2-5H3,(H,16,17)
InChIKeyWBUJALCHSNKAMZ-UHFFFAOYSA-N
XLogP1.24
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoic acid
CID 59891890
(5S,6S,7R,10S)-6,10-dihydroxy-12-methoxy-5,7,9,9-tetramethyl-8,12-dioxododecanoic acid
CID 11824170
(3S)-4-cyano-3-hydroxy-4-methylpentanoic acid
CID 101418719
(3S)-3-hydroxypent-4-enoic acid
CID 12740485
(2S,3R)-3-methyl-2-(3,3,3-trifluoro-2-oxopropyl)pent-4-enoic acid
CID 162033601
6-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one
CID 87331636
(3S,6R,7S,8S,16S)-3,7-dihydroxy-4,4,8,12,16-pentamethyl-5-oxo-6-prop-2-enyl-17-pyridin-2-ylheptadec-12-enoic acid
CID 90890138
(3R,5R,6S)-3,6-dihydroxy-3,5,7-trimethyloct-1-en-4-one
CID 88980996
(2R,3R,4S,5S)-3,5-dimethylhept-6-ene-2,4-diol
CID 100972297
tert-butyl N-[(3S,4S,5R)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]-N-methylcarbamate
CID 10061755
(3R,4R,5S)-3,5-dimethylhept-1-en-4-ol
CID 12703990
11-[3-[(E)-2-azido-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid;(Z)-pent-2-ene
CID 90793484

Frequently Asked Questions

What is the IUPAC name of 3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid?
The IUPAC name of 3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid (CID 163057760) is 3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid.
What is the SMILES notation for 3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid?
The canonical SMILES for 3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid is C=CC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O.
What is the InChIKey of 3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid?
The InChIKey is WBUJALCHSNKAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5/c1-6-8(2)12(18)9(3)13(19)14(4,5)10(15)7-11(16)17/h6,8-10,12,15,18H,1,7H2,2-5H3,(H,16,17).
What are the key properties of 3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid?
3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.24, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid is sourced from PubChem (CID 163057760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).