ethane;2,3,4,4-tetramethylpent-1-ene;(4S)-N,2,4-trimethyl-N-[[1-methyl-4-(3-methylbut-2-en-2-yl)cyclohepta-2,4,6-trien-1-yl]methyl]hexanamide

C38H73NO — CID 177314803

IUPACethane;2,3,4,4-tetramethylpent-1-ene;(4S)-N,2,4-trimethyl-N-[[1-methyl-4-(3-methylbut-2-en-2-yl)cyclohepta-2,4,6-trien-1-yl]methyl]hexanamide
SMILESC=C(C)C(C)C(C)(C)C.CC.CC.CC.CC[C@H](C)CC(C)C(=O)N(C)CC1(C)C=CC=C(C(C)=C(C)C)C=C1
InChIInChI=1S/C23H37NO.C9H18.3C2H6/c1-9-18(4)15-19(5)22(25)24(8)16-23(7)13-10-11-21(12-14-23)20(6)17(2)3;1-7(2)8(3)9(4,5)6;3*1-2/h10-14,18-19H,9,15-16H2,1-8H3;8H,1H2,2-6H3;3*1-2H3/t18-,19?,23?;;;;/m0..../s1
InChIKeyACWLAROQADMZRZ-KHEIGMEPSA-N
MW560.01 g/mol
LogP12.26
Rot. Bonds8

About ethane;2,3,4,4-tetramethylpent-1-ene;(4S)-N,2,4-trimethyl-N-[[1-methyl-4-(3-methylbut-2-en-2-yl)cyclohepta-2,4,6-trien-1-yl]methyl]hexanamide

ethane;2,3,4,4-tetramethylpent-1-ene;(4S)-N,2,4-trimethyl-N-[[1-methyl-4-(3-methylbut-2-en-2-yl)cyclohepta-2,4,6-trien-1-yl]methyl]hexanamide (PubChem CID 177314803) has the molecular formula C38H73NO and a molecular weight of 560.01 g/mol. Its IUPAC name is ethane;2,3,4,4-tetramethylpent-1-ene;(4S)-N,2,4-trimethyl-N-[[1-methyl-4-(3-methylbut-2-en-2-yl)cyclohepta-2,4,6-trien-1-yl]methyl]hexanamide.

Molecular Properties

Compound Nameethane;2,3,4,4-tetramethylpent-1-ene;(4S)-N,2,4-trimethyl-N-[[1-methyl-4-(3-methylbut-2-en-2-yl)cyclohepta-2,4,6-trien-1-yl]methyl]hexanamide
PubChem CID177314803
Molecular FormulaC38H73NO
Molecular Weight560.01 g/mol
Exact Mass559.57
IUPAC Nameethane;2,3,4,4-tetramethylpent-1-ene;(4S)-N,2,4-trimethyl-N-[[1-methyl-4-(3-methylbut-2-en-2-yl)cyclohepta-2,4,6-trien-1-yl]methyl]hexanamide
SMILESC=C(C)C(C)C(C)(C)C.CC.CC.CC.CC[C@H](C)CC(C)C(=O)N(C)CC1(C)C=CC=C(C(C)=C(C)C)C=C1
InChIInChI=1S/C23H37NO.C9H18.3C2H6/c1-9-18(4)15-19(5)22(25)24(8)16-23(7)13-10-11-21(12-14-23)20(6)17(2)3;1-7(2)8(3)9(4,5)6;3*1-2/h10-14,18-19H,9,15-16H2,1-8H3;8H,1H2,2-6H3;3*1-2H3/t18-,19?,23?;;;;/m0..../s1
InChIKeyACWLAROQADMZRZ-KHEIGMEPSA-N
XLogP12.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.01
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;2,3,4,4-tetramethylpent-1-ene;(4S)-N,2,4-trimethyl-N-[[1-methyl-4-(3-methylbut-2-en-2-yl)cyclohepta-2,4,6-trien-1-yl]methyl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;2,3,4,4-tetramethylpent-1-ene;(4S)-N,2,4-trimethyl-N-[[1-methyl-4-(3-methylbut-2-en-2-yl)cyclohepta-2,4,6-trien-1-yl]methyl]hexanamide?
The IUPAC name of ethane;2,3,4,4-tetramethylpent-1-ene;(4S)-N,2,4-trimethyl-N-[[1-methyl-4-(3-methylbut-2-en-2-yl)cyclohepta-2,4,6-trien-1-yl]methyl]hexanamide (CID 177314803) is ethane;2,3,4,4-tetramethylpent-1-ene;(4S)-N,2,4-trimethyl-N-[[1-methyl-4-(3-methylbut-2-en-2-yl)cyclohepta-2,4,6-trien-1-yl]methyl]hexanamide.
What is the SMILES notation for ethane;2,3,4,4-tetramethylpent-1-ene;(4S)-N,2,4-trimethyl-N-[[1-methyl-4-(3-methylbut-2-en-2-yl)cyclohepta-2,4,6-trien-1-yl]methyl]hexanamide?
The canonical SMILES for ethane;2,3,4,4-tetramethylpent-1-ene;(4S)-N,2,4-trimethyl-N-[[1-methyl-4-(3-methylbut-2-en-2-yl)cyclohepta-2,4,6-trien-1-yl]methyl]hexanamide is C=C(C)C(C)C(C)(C)C.CC.CC.CC.CC[C@H](C)CC(C)C(=O)N(C)CC1(C)C=CC=C(C(C)=C(C)C)C=C1.
What is the InChIKey of ethane;2,3,4,4-tetramethylpent-1-ene;(4S)-N,2,4-trimethyl-N-[[1-methyl-4-(3-methylbut-2-en-2-yl)cyclohepta-2,4,6-trien-1-yl]methyl]hexanamide?
The InChIKey is ACWLAROQADMZRZ-KHEIGMEPSA-N. The full InChI is InChI=1S/C23H37NO.C9H18.3C2H6/c1-9-18(4)15-19(5)22(25)24(8)16-23(7)13-10-11-21(12-14-23)20(6)17(2)3;1-7(2)8(3)9(4,5)6;3*1-2/h10-14,18-19H,9,15-16H2,1-8H3;8H,1H2,2-6H3;3*1-2H3/t18-,19?,23?;;;;/m0..../s1.
What are the key properties of ethane;2,3,4,4-tetramethylpent-1-ene;(4S)-N,2,4-trimethyl-N-[[1-methyl-4-(3-methylbut-2-en-2-yl)cyclohepta-2,4,6-trien-1-yl]methyl]hexanamide?
ethane;2,3,4,4-tetramethylpent-1-ene;(4S)-N,2,4-trimethyl-N-[[1-methyl-4-(3-methylbut-2-en-2-yl)cyclohepta-2,4,6-trien-1-yl]methyl]hexanamide has a molecular weight of 560.01 g/mol, XLogP of 12.26, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,3,4,4-tetramethylpent-1-ene;(4S)-N,2,4-trimethyl-N-[[1-methyl-4-(3-methylbut-2-en-2-yl)cyclohepta-2,4,6-trien-1-yl]methyl]hexanamide is sourced from PubChem (CID 177314803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).