cis-methyl (1R,5S)-2-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidenecycloheptane-1-carboxylate

C17H28O4 — CID 11011912

IUPACcis-methyl (1R,5S)-2-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidenecycloheptane-1-carboxylate
SMILESC=C1C[C@@H](C(=O)OC)C(C)CC[C@H]1CCC1(C)OCCO1
InChIInChI=1S/C17H28O4/c1-12-5-6-14(7-8-17(3)20-9-10-21-17)13(2)11-15(12)16(18)19-4/h12,14-15H,2,5-11H2,1,3-4H3/t12?,14-,15+/m0/s1
InChIKeyYBHSCKNHKYXWNT-JQXSQYPDSA-N
MW296.41 g/mol
LogP3.31
Rot. Bonds4

About cis-methyl (1R,5S)-2-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidenecycloheptane-1-carboxylate

cis-methyl (1R,5S)-2-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidenecycloheptane-1-carboxylate (PubChem CID 11011912) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is cis-methyl (1R,5S)-2-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidenecycloheptane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,5S)-2-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidenecycloheptane-1-carboxylate
PubChem CID11011912
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namecis-methyl (1R,5S)-2-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidenecycloheptane-1-carboxylate
SMILESC=C1C[C@@H](C(=O)OC)C(C)CC[C@H]1CCC1(C)OCCO1
InChIInChI=1S/C17H28O4/c1-12-5-6-14(7-8-17(3)20-9-10-21-17)13(2)11-15(12)16(18)19-4/h12,14-15H,2,5-11H2,1,3-4H3/t12?,14-,15+/m0/s1
InChIKeyYBHSCKNHKYXWNT-JQXSQYPDSA-N
XLogP3.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,5S)-2-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidenecycloheptane-1-carboxylate?
The IUPAC name of cis-methyl (1R,5S)-2-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidenecycloheptane-1-carboxylate (CID 11011912) is cis-methyl (1R,5S)-2-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidenecycloheptane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,5S)-2-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidenecycloheptane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,5S)-2-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidenecycloheptane-1-carboxylate is C=C1C[C@@H](C(=O)OC)C(C)CC[C@H]1CCC1(C)OCCO1.
What is the InChIKey of cis-methyl (1R,5S)-2-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidenecycloheptane-1-carboxylate?
The InChIKey is YBHSCKNHKYXWNT-JQXSQYPDSA-N. The full InChI is InChI=1S/C17H28O4/c1-12-5-6-14(7-8-17(3)20-9-10-21-17)13(2)11-15(12)16(18)19-4/h12,14-15H,2,5-11H2,1,3-4H3/t12?,14-,15+/m0/s1.
What are the key properties of cis-methyl (1R,5S)-2-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidenecycloheptane-1-carboxylate?
cis-methyl (1R,5S)-2-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidenecycloheptane-1-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,5S)-2-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidenecycloheptane-1-carboxylate is sourced from PubChem (CID 11011912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).