methyl 2-[5-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-5-methyl-1,4-dioxan-2-yl]propanoate

C20H34O4 — CID 71431382

IUPACmethyl 2-[5-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-5-methyl-1,4-dioxan-2-yl]propanoate
SMILESC=C1CCCC(C)(C)C1CCC1(C)COC(C(C)C(=O)OC)CO1
InChIInChI=1S/C20H34O4/c1-14-8-7-10-19(3,4)16(14)9-11-20(5)13-23-17(12-24-20)15(2)18(21)22-6/h15-17H,1,7-13H2,2-6H3
InChIKeyJRAZFFRVGDCSPQ-UHFFFAOYSA-N
MW338.49 g/mol
LogP4.13
Rot. Bonds5

About methyl 2-[5-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-5-methyl-1,4-dioxan-2-yl]propanoate

methyl 2-[5-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-5-methyl-1,4-dioxan-2-yl]propanoate (PubChem CID 71431382) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is methyl 2-[5-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-5-methyl-1,4-dioxan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[5-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-5-methyl-1,4-dioxan-2-yl]propanoate
PubChem CID71431382
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Namemethyl 2-[5-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-5-methyl-1,4-dioxan-2-yl]propanoate
SMILESC=C1CCCC(C)(C)C1CCC1(C)COC(C(C)C(=O)OC)CO1
InChIInChI=1S/C20H34O4/c1-14-8-7-10-19(3,4)16(14)9-11-20(5)13-23-17(12-24-20)15(2)18(21)22-6/h15-17H,1,7-13H2,2-6H3
InChIKeyJRAZFFRVGDCSPQ-UHFFFAOYSA-N
XLogP4.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-2-methyloxolane
CID 177002588
5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpentanoic acid
CID 75163682
2-(2-chloroethyl)-1,1-dimethyl-3-methylidenecyclohexane
CID 71402169
(2S,6R)-2-[2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-6-ethenyl-2,6-dimethyloxane
CID 162936538
2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]acetic acid
CID 130663138
methyl (2R)-2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate
CID 163032202
(2S)-2-[(3E,7E)-10-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,8-dimethyldeca-3,7-dienyl]-1,1-dimethyl-3-methylidenecyclohexane
CID 132559350
1-[tert-butyl(dimethyl)silyl]-4-(2,2-dimethyl-6-methylidenecyclohexyl)butan-1-one
CID 552408
[(E)-2-[(1S)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-oxobut-2-enyl] acetate
CID 16664238
5-[3-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-en-1-ol
CID 162888501
3-O-[(2E,6E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl] 1-O-ethyl propanedioate
CID 162850914
(Z)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-en-1-ol
CID 163006051

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-5-methyl-1,4-dioxan-2-yl]propanoate?
The IUPAC name of methyl 2-[5-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-5-methyl-1,4-dioxan-2-yl]propanoate (CID 71431382) is methyl 2-[5-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-5-methyl-1,4-dioxan-2-yl]propanoate.
What is the SMILES notation for methyl 2-[5-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-5-methyl-1,4-dioxan-2-yl]propanoate?
The canonical SMILES for methyl 2-[5-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-5-methyl-1,4-dioxan-2-yl]propanoate is C=C1CCCC(C)(C)C1CCC1(C)COC(C(C)C(=O)OC)CO1.
What is the InChIKey of methyl 2-[5-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-5-methyl-1,4-dioxan-2-yl]propanoate?
The InChIKey is JRAZFFRVGDCSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-14-8-7-10-19(3,4)16(14)9-11-20(5)13-23-17(12-24-20)15(2)18(21)22-6/h15-17H,1,7-13H2,2-6H3.
What are the key properties of methyl 2-[5-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-5-methyl-1,4-dioxan-2-yl]propanoate?
methyl 2-[5-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-5-methyl-1,4-dioxan-2-yl]propanoate has a molecular weight of 338.49 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-5-methyl-1,4-dioxan-2-yl]propanoate is sourced from PubChem (CID 71431382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).