cis-(1R,2S)-1,2-diethyl-1,2-dimethyl-4-propylcyclopentane;ethane;3-ethyl-2,5-dimethylcyclohexa-1,3-diene;(Z)-3-(ethylideneamino)pent-3-en-2-one;2-methylheptane

C47H97NO — CID 143682387

IUPACcis-(1R,2S)-1,2-diethyl-1,2-dimethyl-4-propylcyclopentane;ethane;3-ethyl-2,5-dimethylcyclohexa-1,3-diene;(Z)-3-(ethylideneamino)pent-3-en-2-one;2-methylheptane
SMILESC/C=C(\N=C\C)C(C)=O.CC.CC.CC.CC.CCC1=CC(C)CC=C1C.CCCC1C[C@](C)(CC)[C@](C)(CC)C1.CCCCCC(C)C
InChIInChI=1S/C14H28.C10H16.C8H18.C7H11NO.4C2H6/c1-6-9-12-10-13(4,7-2)14(5,8-3)11-12;1-4-10-7-8(2)5-6-9(10)3;1-4-5-6-7-8(2)3;1-4-7(6(3)9)8-5-2;4*1-2/h12H,6-11H2,1-5H3;6-8H,4-5H2,1-3H3;8H,4-7H2,1-3H3;4-5H,1-3H3;4*1-2H3/b;;;7-4-,8-5+;;;;/t12?,13-,14+;;;;;;;
InChIKeyTUZBEXTZEOCWAE-IWOCDMNQSA-N
MW692.30 g/mol
LogP17.24
Rot. Bonds11

About cis-(1R,2S)-1,2-diethyl-1,2-dimethyl-4-propylcyclopentane;ethane;3-ethyl-2,5-dimethylcyclohexa-1,3-diene;(Z)-3-(ethylideneamino)pent-3-en-2-one;2-methylheptane

cis-(1R,2S)-1,2-diethyl-1,2-dimethyl-4-propylcyclopentane;ethane;3-ethyl-2,5-dimethylcyclohexa-1,3-diene;(Z)-3-(ethylideneamino)pent-3-en-2-one;2-methylheptane (PubChem CID 143682387) has the molecular formula C47H97NO and a molecular weight of 692.30 g/mol. Its IUPAC name is cis-(1R,2S)-1,2-diethyl-1,2-dimethyl-4-propylcyclopentane;ethane;3-ethyl-2,5-dimethylcyclohexa-1,3-diene;(Z)-3-(ethylideneamino)pent-3-en-2-one;2-methylheptane.

Molecular Properties

Compound Namecis-(1R,2S)-1,2-diethyl-1,2-dimethyl-4-propylcyclopentane;ethane;3-ethyl-2,5-dimethylcyclohexa-1,3-diene;(Z)-3-(ethylideneamino)pent-3-en-2-one;2-methylheptane
PubChem CID143682387
Molecular FormulaC47H97NO
Molecular Weight692.30 g/mol
Exact Mass691.76
IUPAC Namecis-(1R,2S)-1,2-diethyl-1,2-dimethyl-4-propylcyclopentane;ethane;3-ethyl-2,5-dimethylcyclohexa-1,3-diene;(Z)-3-(ethylideneamino)pent-3-en-2-one;2-methylheptane
SMILESC/C=C(\N=C\C)C(C)=O.CC.CC.CC.CC.CCC1=CC(C)CC=C1C.CCCC1C[C@](C)(CC)[C@](C)(CC)C1.CCCCCC(C)C
InChIInChI=1S/C14H28.C10H16.C8H18.C7H11NO.4C2H6/c1-6-9-12-10-13(4,7-2)14(5,8-3)11-12;1-4-10-7-8(2)5-6-9(10)3;1-4-5-6-7-8(2)3;1-4-7(6(3)9)8-5-2;4*1-2/h12H,6-11H2,1-5H3;6-8H,4-5H2,1-3H3;8H,4-7H2,1-3H3;4-5H,1-3H3;4*1-2H3/b;;;7-4-,8-5+;;;;/t12?,13-,14+;;;;;;;
InChIKeyTUZBEXTZEOCWAE-IWOCDMNQSA-N
XLogP17.24
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.30
LogP ≤ 517.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze cis-(1R,2S)-1,2-diethyl-1,2-dimethyl-4-propylcyclopentane;ethane;3-ethyl-2,5-dimethylcyclohexa-1,3-diene;(Z)-3-(ethylideneamino)pent-3-en-2-one;2-methylheptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-1,2-diethyl-1,2-dimethyl-4-propylcyclopentane;ethane;3-ethyl-2,5-dimethylcyclohexa-1,3-diene;(Z)-3-(ethylideneamino)pent-3-en-2-one;2-methylheptane?
The IUPAC name of cis-(1R,2S)-1,2-diethyl-1,2-dimethyl-4-propylcyclopentane;ethane;3-ethyl-2,5-dimethylcyclohexa-1,3-diene;(Z)-3-(ethylideneamino)pent-3-en-2-one;2-methylheptane (CID 143682387) is cis-(1R,2S)-1,2-diethyl-1,2-dimethyl-4-propylcyclopentane;ethane;3-ethyl-2,5-dimethylcyclohexa-1,3-diene;(Z)-3-(ethylideneamino)pent-3-en-2-one;2-methylheptane.
What is the SMILES notation for cis-(1R,2S)-1,2-diethyl-1,2-dimethyl-4-propylcyclopentane;ethane;3-ethyl-2,5-dimethylcyclohexa-1,3-diene;(Z)-3-(ethylideneamino)pent-3-en-2-one;2-methylheptane?
The canonical SMILES for cis-(1R,2S)-1,2-diethyl-1,2-dimethyl-4-propylcyclopentane;ethane;3-ethyl-2,5-dimethylcyclohexa-1,3-diene;(Z)-3-(ethylideneamino)pent-3-en-2-one;2-methylheptane is C/C=C(\N=C\C)C(C)=O.CC.CC.CC.CC.CCC1=CC(C)CC=C1C.CCCC1C[C@](C)(CC)[C@](C)(CC)C1.CCCCCC(C)C.
What is the InChIKey of cis-(1R,2S)-1,2-diethyl-1,2-dimethyl-4-propylcyclopentane;ethane;3-ethyl-2,5-dimethylcyclohexa-1,3-diene;(Z)-3-(ethylideneamino)pent-3-en-2-one;2-methylheptane?
The InChIKey is TUZBEXTZEOCWAE-IWOCDMNQSA-N. The full InChI is InChI=1S/C14H28.C10H16.C8H18.C7H11NO.4C2H6/c1-6-9-12-10-13(4,7-2)14(5,8-3)11-12;1-4-10-7-8(2)5-6-9(10)3;1-4-5-6-7-8(2)3;1-4-7(6(3)9)8-5-2;4*1-2/h12H,6-11H2,1-5H3;6-8H,4-5H2,1-3H3;8H,4-7H2,1-3H3;4-5H,1-3H3;4*1-2H3/b;;;7-4-,8-5+;;;;/t12?,13-,14+;;;;;;;.
What are the key properties of cis-(1R,2S)-1,2-diethyl-1,2-dimethyl-4-propylcyclopentane;ethane;3-ethyl-2,5-dimethylcyclohexa-1,3-diene;(Z)-3-(ethylideneamino)pent-3-en-2-one;2-methylheptane?
cis-(1R,2S)-1,2-diethyl-1,2-dimethyl-4-propylcyclopentane;ethane;3-ethyl-2,5-dimethylcyclohexa-1,3-diene;(Z)-3-(ethylideneamino)pent-3-en-2-one;2-methylheptane has a molecular weight of 692.30 g/mol, XLogP of 17.24, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-1,2-diethyl-1,2-dimethyl-4-propylcyclopentane;ethane;3-ethyl-2,5-dimethylcyclohexa-1,3-diene;(Z)-3-(ethylideneamino)pent-3-en-2-one;2-methylheptane is sourced from PubChem (CID 143682387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).