1-adamantyl 7-methoxy-2-methylideneheptanoate

C19H30O3 — CID 67174954

IUPAC1-adamantyl 7-methoxy-2-methylideneheptanoate
SMILESC=C(CCCCCOC)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H30O3/c1-14(6-4-3-5-7-21-2)18(20)22-19-11-15-8-16(12-19)10-17(9-15)13-19/h15-17H,1,3-13H2,2H3
InChIKeyOLPINYDBLBTHCR-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.26
Rot. Bonds8

About 1-adamantyl 7-methoxy-2-methylideneheptanoate

1-adamantyl 7-methoxy-2-methylideneheptanoate (PubChem CID 67174954) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-adamantyl 7-methoxy-2-methylideneheptanoate.

Molecular Properties

Compound Name1-adamantyl 7-methoxy-2-methylideneheptanoate
PubChem CID67174954
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name1-adamantyl 7-methoxy-2-methylideneheptanoate
SMILESC=C(CCCCCOC)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H30O3/c1-14(6-4-3-5-7-21-2)18(20)22-19-11-15-8-16(12-19)10-17(9-15)13-19/h15-17H,1,3-13H2,2H3
InChIKeyOLPINYDBLBTHCR-UHFFFAOYSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 7-methoxy-2-methylideneheptanoate?
The IUPAC name of 1-adamantyl 7-methoxy-2-methylideneheptanoate (CID 67174954) is 1-adamantyl 7-methoxy-2-methylideneheptanoate.
What is the SMILES notation for 1-adamantyl 7-methoxy-2-methylideneheptanoate?
The canonical SMILES for 1-adamantyl 7-methoxy-2-methylideneheptanoate is C=C(CCCCCOC)C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl 7-methoxy-2-methylideneheptanoate?
The InChIKey is OLPINYDBLBTHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-14(6-4-3-5-7-21-2)18(20)22-19-11-15-8-16(12-19)10-17(9-15)13-19/h15-17H,1,3-13H2,2H3.
What are the key properties of 1-adamantyl 7-methoxy-2-methylideneheptanoate?
1-adamantyl 7-methoxy-2-methylideneheptanoate has a molecular weight of 306.45 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 7-methoxy-2-methylideneheptanoate is sourced from PubChem (CID 67174954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).