trans-dicyclohexylmethyl (1S,2S)-2-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C21H34O2 — CID 11120737

IUPACtrans-dicyclohexylmethyl (1S,2S)-2-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=C[C@@H]1C[C@@H]1C(=O)OC(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H34O2/c1-15(2)13-18-14-19(18)21(22)23-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h13,16-20H,3-12,14H2,1-2H3/t18-,19+/m1/s1
InChIKeyNMCRJRWRWLZGFV-MOPGFXCFSA-N
MW318.50 g/mol
LogP5.66
Rot. Bonds5

About trans-dicyclohexylmethyl (1S,2S)-2-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

trans-dicyclohexylmethyl (1S,2S)-2-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 11120737) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is trans-dicyclohexylmethyl (1S,2S)-2-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-dicyclohexylmethyl (1S,2S)-2-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID11120737
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Nametrans-dicyclohexylmethyl (1S,2S)-2-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=C[C@@H]1C[C@@H]1C(=O)OC(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H34O2/c1-15(2)13-18-14-19(18)21(22)23-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h13,16-20H,3-12,14H2,1-2H3/t18-,19+/m1/s1
InChIKeyNMCRJRWRWLZGFV-MOPGFXCFSA-N
XLogP5.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dipropan-2-yl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3-dicarboxylate
CID 142713572
cis-dipropan-2-yl (1S,2R)-cyclohexane-1,2-dicarboxylate
CID 14849276
[3-bicyclo[3.3.1]nonanyl(cyclohexyl)methyl] 2-methylprop-2-enoate
CID 139393167
[cyclohexyl(piperidin-2-yl)methyl] acetate;ethane
CID 155732233
dicyclohexylmethyl 2-[(2-methylpropan-2-yl)oxy]propanoate
CID 158607221
1-cyclopentylethyl acetate
CID 12705472
[(1S)-1-cyclohexylprop-2-enyl] acetate
CID 102474246
2-acetyloxy-2-cyclohexylacetic acid
CID 14528553
[(2S)-1-cyclododecylpropan-2-yl] acetate
CID 7452366
3-[4-(1-cyclohexylethyl)cyclohexyl]-2-methylprop-2-enoic acid
CID 67084326
1-cyclohexylbut-3-enyl acetate
CID 11481011
1-cyclohexylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 69369090

Frequently Asked Questions

What is the IUPAC name of trans-dicyclohexylmethyl (1S,2S)-2-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-dicyclohexylmethyl (1S,2S)-2-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 11120737) is trans-dicyclohexylmethyl (1S,2S)-2-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-dicyclohexylmethyl (1S,2S)-2-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-dicyclohexylmethyl (1S,2S)-2-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is CC(C)=C[C@@H]1C[C@@H]1C(=O)OC(C1CCCCC1)C1CCCCC1.
What is the InChIKey of trans-dicyclohexylmethyl (1S,2S)-2-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is NMCRJRWRWLZGFV-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H34O2/c1-15(2)13-18-14-19(18)21(22)23-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h13,16-20H,3-12,14H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of trans-dicyclohexylmethyl (1S,2S)-2-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
trans-dicyclohexylmethyl (1S,2S)-2-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 318.50 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dicyclohexylmethyl (1S,2S)-2-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 11120737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).