1-(3-methoxypropyl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene

C16H28O5 — CID 158665318

IUPAC1-(3-methoxypropyl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene
SMILESC=C(C)C.COCCCC1(C(=O)O)CCCCC1C(=O)O
InChIInChI=1S/C12H20O5.C4H8/c1-17-8-4-7-12(11(15)16)6-3-2-5-9(12)10(13)14;1-4(2)3/h9H,2-8H2,1H3,(H,13,14)(H,15,16);1H2,2-3H3
InChIKeyIDGUYPRTFZDZFT-UHFFFAOYSA-N
MW300.39 g/mol
LogP3.34
Rot. Bonds6

About 1-(3-methoxypropyl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene

1-(3-methoxypropyl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene (PubChem CID 158665318) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is 1-(3-methoxypropyl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene.

Molecular Properties

Compound Name1-(3-methoxypropyl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene
PubChem CID158665318
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Name1-(3-methoxypropyl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene
SMILESC=C(C)C.COCCCC1(C(=O)O)CCCCC1C(=O)O
InChIInChI=1S/C12H20O5.C4H8/c1-17-8-4-7-12(11(15)16)6-3-2-5-9(12)10(13)14;1-4(2)3/h9H,2-8H2,1H3,(H,13,14)(H,15,16);1H2,2-3H3
InChIKeyIDGUYPRTFZDZFT-UHFFFAOYSA-N
XLogP3.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.34
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'}

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Related Compounds

1-[2-(2-Methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid
CID 21896285
1-[3-(2-Methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid
CID 23153638
1-[4-(2-Methylprop-2-enoyloxy)butyl]cyclohexane-1,2-dicarboxylic acid
CID 23153639
2-[5-(2,2-Dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid
CID 23541539
2-(1-Methoxycarbonylcyclohexyl)-4-methylpent-4-enoic acid
CID 57606194
1-[2-(2-Methylprop-2-enoyloxy)butyl]cyclohexane-1,2-dicarboxylic acid
CID 66742510
4-Methyl-(2-methacryloyloxyethyl)hexahydrophthalic acid
CID 67451049
1-[2-(2-Carboxyprop-1-enoxy)ethyl]cyclohexane-1,2-dicarboxylic acid
CID 67659809
1-[2-(2-Methylprop-2-enoxy)ethyl]cyclohexane-1,2-dicarboxylic acid
CID 69776547
1,2,3-Tris[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2,4-tricarboxylic acid
CID 89558378
trans-(1S,2S)-1-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid
CID 89801680
2-[(2-Methylpropan-2-yl)oxycarbonyl]-2-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1-carboxylic acid
CID 90402442

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene?
The IUPAC name of 1-(3-methoxypropyl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene (CID 158665318) is 1-(3-methoxypropyl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene.
What is the SMILES notation for 1-(3-methoxypropyl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene?
The canonical SMILES for 1-(3-methoxypropyl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene is C=C(C)C.COCCCC1(C(=O)O)CCCCC1C(=O)O.
What is the InChIKey of 1-(3-methoxypropyl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene?
The InChIKey is IDGUYPRTFZDZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5.C4H8/c1-17-8-4-7-12(11(15)16)6-3-2-5-9(12)10(13)14;1-4(2)3/h9H,2-8H2,1H3,(H,13,14)(H,15,16);1H2,2-3H3.
What are the key properties of 1-(3-methoxypropyl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene?
1-(3-methoxypropyl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene has a molecular weight of 300.39 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene is sourced from PubChem (CID 158665318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).