methyl 9-(2,2-dimethylcyclopropyl)-3,7-dimethylnona-2,6-dienoate

C17H28O2 — CID 85059476

IUPACmethyl 9-(2,2-dimethylcyclopropyl)-3,7-dimethylnona-2,6-dienoate
SMILESCOC(=O)C=C(C)CCC=C(C)CCC1CC1(C)C
InChIInChI=1S/C17H28O2/c1-13(9-10-15-12-17(15,3)4)7-6-8-14(2)11-16(18)19-5/h7,11,15H,6,8-10,12H2,1-5H3
InChIKeyPBOZRHQRVONDCX-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.66
Rot. Bonds7

About methyl 9-(2,2-dimethylcyclopropyl)-3,7-dimethylnona-2,6-dienoate

methyl 9-(2,2-dimethylcyclopropyl)-3,7-dimethylnona-2,6-dienoate (PubChem CID 85059476) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is methyl 9-(2,2-dimethylcyclopropyl)-3,7-dimethylnona-2,6-dienoate.

Molecular Properties

Compound Namemethyl 9-(2,2-dimethylcyclopropyl)-3,7-dimethylnona-2,6-dienoate
PubChem CID85059476
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Namemethyl 9-(2,2-dimethylcyclopropyl)-3,7-dimethylnona-2,6-dienoate
SMILESCOC(=O)C=C(C)CCC=C(C)CCC1CC1(C)C
InChIInChI=1S/C17H28O2/c1-13(9-10-15-12-17(15,3)4)7-6-8-14(2)11-16(18)19-5/h7,11,15H,6,8-10,12H2,1-5H3
InChIKeyPBOZRHQRVONDCX-UHFFFAOYSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-(2,2-dimethylcyclopropyl)-6-methyloct-5-en-2-one
CID 85389566
methyl (2E,6E)-9-[(2R,3R)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
CID 163026829
4-[(1R)-2,2-dimethylcyclopropyl]butan-2-one
CID 134971339
methyl (2E,6E)-3,7-dimethyl-9-[(2S,3S)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]nona-2,6-dienoate
CID 101004450
ethyl 9-(3,3-dimethylthiiran-2-yl)-3,7-dimethylnona-2,6-dienoate
CID 54109147
methyl (2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienoate
CID 24976790
methyl (2E,6E)-7-[(2R)-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienoate
CID 162922478
5-[(1S)-2,2-dimethylcyclopropyl]-3-methylpent-2-enal
CID 91491670
5-[(1R)-2,2-dimethylcyclopropyl]-3-methylpent-2-enal
CID 91455150
methyl 7,11-diethyl-3-methyltrideca-2,6,10-trienoate
CID 71369949
(5E,9E)-12-[(2R)-3,3-dimethyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-one
CID 6446781
methyl (3E,7E)-10-[(2R)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dienoate
CID 44518287

Frequently Asked Questions

What is the IUPAC name of methyl 9-(2,2-dimethylcyclopropyl)-3,7-dimethylnona-2,6-dienoate?
The IUPAC name of methyl 9-(2,2-dimethylcyclopropyl)-3,7-dimethylnona-2,6-dienoate (CID 85059476) is methyl 9-(2,2-dimethylcyclopropyl)-3,7-dimethylnona-2,6-dienoate.
What is the SMILES notation for methyl 9-(2,2-dimethylcyclopropyl)-3,7-dimethylnona-2,6-dienoate?
The canonical SMILES for methyl 9-(2,2-dimethylcyclopropyl)-3,7-dimethylnona-2,6-dienoate is COC(=O)C=C(C)CCC=C(C)CCC1CC1(C)C.
What is the InChIKey of methyl 9-(2,2-dimethylcyclopropyl)-3,7-dimethylnona-2,6-dienoate?
The InChIKey is PBOZRHQRVONDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-13(9-10-15-12-17(15,3)4)7-6-8-14(2)11-16(18)19-5/h7,11,15H,6,8-10,12H2,1-5H3.
What are the key properties of methyl 9-(2,2-dimethylcyclopropyl)-3,7-dimethylnona-2,6-dienoate?
methyl 9-(2,2-dimethylcyclopropyl)-3,7-dimethylnona-2,6-dienoate has a molecular weight of 264.41 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(2,2-dimethylcyclopropyl)-3,7-dimethylnona-2,6-dienoate is sourced from PubChem (CID 85059476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).