1-adamantyl 7-methoxy-2-methylhept-2-enoate

C19H30O3 — CID 67174955

IUPAC1-adamantyl 7-methoxy-2-methylhept-2-enoate
SMILESCOCCCCC=C(C)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/h6,15-17H,3-5,7-13H2,1-2H3
InChIKeyCDONCLPOLZNXRU-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.26
Rot. Bonds7

About 1-adamantyl 7-methoxy-2-methylhept-2-enoate

1-adamantyl 7-methoxy-2-methylhept-2-enoate (PubChem CID 67174955) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-adamantyl 7-methoxy-2-methylhept-2-enoate.

Molecular Properties

Compound Name1-adamantyl 7-methoxy-2-methylhept-2-enoate
PubChem CID67174955
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name1-adamantyl 7-methoxy-2-methylhept-2-enoate
SMILESCOCCCCC=C(C)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/h6,15-17H,3-5,7-13H2,1-2H3
InChIKeyCDONCLPOLZNXRU-UHFFFAOYSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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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Related Compounds

6-(1-adamantyloxy)-5-methyl-6-oxohex-4-enoic acid
CID 141494161
1-adamantyl 7-methoxy-2-methylideneheptanoate
CID 67174954
1-adamantyl 2,4-dimethylpent-2-enoate
CID 68531098
1-adamantyl 4-hydroxy-2-methylpent-2-enoate
CID 174796752
4-(1-adamantyloxy)butyl acetate
CID 134839652
sodium;1-adamantyl acetate;hydride
CID 174617949
1-adamantyl undec-10-enoate
CID 139900272
4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate
CID 54131169
methyl 2-methyloct-2-enoate
CID 71403822
1-adamantyl 2-aminoprop-2-enoate
CID 159464561
N-(3-methoxypropyl)adamantane-1-carboxamide
CID 2805242
nonyl 2-methylnon-2-enoate
CID 175301846

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 7-methoxy-2-methylhept-2-enoate?
The IUPAC name of 1-adamantyl 7-methoxy-2-methylhept-2-enoate (CID 67174955) is 1-adamantyl 7-methoxy-2-methylhept-2-enoate.
What is the SMILES notation for 1-adamantyl 7-methoxy-2-methylhept-2-enoate?
The canonical SMILES for 1-adamantyl 7-methoxy-2-methylhept-2-enoate is COCCCCC=C(C)C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl 7-methoxy-2-methylhept-2-enoate?
The InChIKey is CDONCLPOLZNXRU-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/h6,15-17H,3-5,7-13H2,1-2H3.
What are the key properties of 1-adamantyl 7-methoxy-2-methylhept-2-enoate?
1-adamantyl 7-methoxy-2-methylhept-2-enoate has a molecular weight of 306.45 g/mol, XLogP of 4.26, 7 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-methylhept-2-enoate is sourced from PubChem (CID 67174955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).