(4R)-3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid

C14H24O4 — CID 10999680

IUPAC(4R)-3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid
SMILESC=C(C)[C@H](CCC1(C)OCCO1)C(C)CC(=O)O
InChIInChI=1S/C14H24O4/c1-10(2)12(11(3)9-13(15)16)5-6-14(4)17-7-8-18-14/h11-12H,1,5-9H2,2-4H3,(H,15,16)/t11?,12-/m0/s1
InChIKeyVLHGEWNMAPTUCI-KIYNQFGBSA-N
MW256.34 g/mol
LogP2.83
Rot. Bonds7

About (4R)-3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid

(4R)-3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid (PubChem CID 10999680) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is (4R)-3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid.

Molecular Properties

Compound Name(4R)-3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid
PubChem CID10999680
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name(4R)-3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid
SMILESC=C(C)[C@H](CCC1(C)OCCO1)C(C)CC(=O)O
InChIInChI=1S/C14H24O4/c1-10(2)12(11(3)9-13(15)16)5-6-14(4)17-7-8-18-14/h11-12H,1,5-9H2,2-4H3,(H,15,16)/t11?,12-/m0/s1
InChIKeyVLHGEWNMAPTUCI-KIYNQFGBSA-N
XLogP2.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-Methyl-1,3-dioxolan-2-yl)propyl]-5-methylideneoxolan-2-one
CID 11064133
methyl (6S)-3,7-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]oct-7-enoate
CID 10859501
2-[(1R,3aS,6aR)-2-methylidenespiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]acetic acid
CID 162411123
methyl (6R,7R)-7-hydroxy-10-methylidene-1,4-dioxaspiro[4.6]undecane-6-carboxylate
CID 10633902
methyl (6S,7R)-7-hydroxy-10-methylidene-1,4-dioxaspiro[4.6]undecane-6-carboxylate
CID 10752657
(7R,8Z)-11-methoxycarbonyl-9-methyl-1,4-dioxaspiro[4.7]dodec-8-ene-7-carboxylic acid
CID 21592656
(2R)-2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]pent-4-enoic acid
CID 129106950
methyl (3S)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoate
CID 10879306
cis-methyl (1R,5S)-2-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidenecycloheptane-1-carboxylate
CID 11011912
methyl (3R)-2,4-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoate
CID 11076065
2-[(1S,5R,6S)-6-[[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]methyl]-5-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]acetic acid
CID 11166376
(1S,6S,9R,13R,14S,15S,17R,19S)-15-hydroxy-14-(methoxymethoxy)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 11476907

Frequently Asked Questions

What is the IUPAC name of (4R)-3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid?
The IUPAC name of (4R)-3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid (CID 10999680) is (4R)-3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid.
What is the SMILES notation for (4R)-3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid?
The canonical SMILES for (4R)-3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid is C=C(C)[C@H](CCC1(C)OCCO1)C(C)CC(=O)O.
What is the InChIKey of (4R)-3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid?
The InChIKey is VLHGEWNMAPTUCI-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H24O4/c1-10(2)12(11(3)9-13(15)16)5-6-14(4)17-7-8-18-14/h11-12H,1,5-9H2,2-4H3,(H,15,16)/t11?,12-/m0/s1.
What are the key properties of (4R)-3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid?
(4R)-3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid has a molecular weight of 256.34 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid is sourced from PubChem (CID 10999680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).