(1-methyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate

C17H28O2 — CID 164546639

IUPAC(1-methyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)CCCCC2CCCCCC21
InChIInChI=1S/C17H28O2/c1-13(2)16(18)19-17(3)12-8-7-10-14-9-5-4-6-11-15(14)17/h14-15H,1,4-12H2,2-3H3
InChIKeyMDCCHNYQMYLRAR-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.63
Rot. Bonds2

About (1-methyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate

(1-methyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate (PubChem CID 164546639) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is (1-methyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-methyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate
PubChem CID164546639
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name(1-methyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)CCCCC2CCCCCC21
InChIInChI=1S/C17H28O2/c1-13(2)16(18)19-17(3)12-8-7-10-14-9-5-4-6-11-15(14)17/h14-15H,1,4-12H2,2-3H3
InChIKeyMDCCHNYQMYLRAR-UHFFFAOYSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate?
The IUPAC name of (1-methyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate (CID 164546639) is (1-methyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-methyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate?
The canonical SMILES for (1-methyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C)CCCCC2CCCCCC21.
What is the InChIKey of (1-methyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate?
The InChIKey is MDCCHNYQMYLRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-13(2)16(18)19-17(3)12-8-7-10-14-9-5-4-6-11-15(14)17/h14-15H,1,4-12H2,2-3H3.
What are the key properties of (1-methyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate?
(1-methyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate has a molecular weight of 264.41 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3,4,5,5a,6,7,8,9,10,10a-decahydro-2H-heptalen-1-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 164546639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).