dimethyl 2-[(1R,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate

C16H20O6 — CID 13444342

IUPACdimethyl 2-[(1R,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C(=O)OC)(C(=O)OC)[C@H]1C=CC[C@@H](C(=O)OC)C1
InChIInChI=1S/C16H20O6/c1-5-9-16(14(18)21-3,15(19)22-4)12-8-6-7-11(10-12)13(17)20-2/h1,6,8,11-12H,7,9-10H2,2-4H3/t11-,12+/m1/s1
InChIKeyGGKBNTFBCQSODD-NEPJUHHUSA-N
MW308.33 g/mol
LogP1.10
Rot. Bonds5

About dimethyl 2-[(1R,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate

dimethyl 2-[(1R,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate (PubChem CID 13444342) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is dimethyl 2-[(1R,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate
PubChem CID13444342
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Namedimethyl 2-[(1R,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C(=O)OC)(C(=O)OC)[C@H]1C=CC[C@@H](C(=O)OC)C1
InChIInChI=1S/C16H20O6/c1-5-9-16(14(18)21-3,15(19)22-4)12-8-6-7-11(10-12)13(17)20-2/h1,6,8,11-12H,7,9-10H2,2-4H3/t11-,12+/m1/s1
InChIKeyGGKBNTFBCQSODD-NEPJUHHUSA-N
XLogP1.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-[(1R,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate (CID 13444342) is dimethyl 2-[(1R,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-[(1R,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-[(1R,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate is C#CCC(C(=O)OC)(C(=O)OC)[C@H]1C=CC[C@@H](C(=O)OC)C1.
What is the InChIKey of dimethyl 2-[(1R,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate?
The InChIKey is GGKBNTFBCQSODD-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H20O6/c1-5-9-16(14(18)21-3,15(19)22-4)12-8-6-7-11(10-12)13(17)20-2/h1,6,8,11-12H,7,9-10H2,2-4H3/t11-,12+/m1/s1.
What are the key properties of dimethyl 2-[(1R,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate?
dimethyl 2-[(1R,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate has a molecular weight of 308.33 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 13444342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).