(1S,2S,4R)-2-[(E,3S)-3-azido-3-methyloct-1-enyl]-4-methyl-1-propan-2-ylcyclohexane

C19H35N3 — CID 102589569

IUPAC(1S,2S,4R)-2-[(E,3S)-3-azido-3-methyloct-1-enyl]-4-methyl-1-propan-2-ylcyclohexane
SMILESCCCCC[C@@](C)(/C=C/[C@@H]1C[C@H](C)CC[C@H]1C(C)C)N=[N+]=[N-]
InChIInChI=1S/C19H35N3/c1-6-7-8-12-19(5,21-22-20)13-11-17-14-16(4)9-10-18(17)15(2)3/h11,13,15-18H,6-10,12,14H2,1-5H3/b13-11+/t16-,17-,18+,19+/m1/s1
InChIKeyMVFUWJBTEJNEFF-IDAUYRIKSA-N
MW305.51 g/mol
LogP6.90
Rot. Bonds8

About (1S,2S,4R)-2-[(E,3S)-3-azido-3-methyloct-1-enyl]-4-methyl-1-propan-2-ylcyclohexane

(1S,2S,4R)-2-[(E,3S)-3-azido-3-methyloct-1-enyl]-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 102589569) has the molecular formula C19H35N3 and a molecular weight of 305.51 g/mol. Its IUPAC name is (1S,2S,4R)-2-[(E,3S)-3-azido-3-methyloct-1-enyl]-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(1S,2S,4R)-2-[(E,3S)-3-azido-3-methyloct-1-enyl]-4-methyl-1-propan-2-ylcyclohexane
PubChem CID102589569
Molecular FormulaC19H35N3
Molecular Weight305.51 g/mol
Exact Mass305.28
IUPAC Name(1S,2S,4R)-2-[(E,3S)-3-azido-3-methyloct-1-enyl]-4-methyl-1-propan-2-ylcyclohexane
SMILESCCCCC[C@@](C)(/C=C/[C@@H]1C[C@H](C)CC[C@H]1C(C)C)N=[N+]=[N-]
InChIInChI=1S/C19H35N3/c1-6-7-8-12-19(5,21-22-20)13-11-17-14-16(4)9-10-18(17)15(2)3/h11,13,15-18H,6-10,12,14H2,1-5H3/b13-11+/t16-,17-,18+,19+/m1/s1
InChIKeyMVFUWJBTEJNEFF-IDAUYRIKSA-N
XLogP6.90
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.51
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,4R)-2-[(E,3S)-3-azidohex-1-enyl]-4-methyl-1-propan-2-ylcyclohexane
CID 134984942
(1S,2S,4R)-2-[(E,3S)-3-azidobut-1-enyl]-4-methyl-1-propan-2-ylcyclohexane
CID 102589568
(1S,2S,4R)-2-[(3S)-3-azidohex-1-enyl]-4-methyl-1-propan-2-ylcyclohexane
CID 177436004

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-2-[(E,3S)-3-azido-3-methyloct-1-enyl]-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of (1S,2S,4R)-2-[(E,3S)-3-azido-3-methyloct-1-enyl]-4-methyl-1-propan-2-ylcyclohexane (CID 102589569) is (1S,2S,4R)-2-[(E,3S)-3-azido-3-methyloct-1-enyl]-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for (1S,2S,4R)-2-[(E,3S)-3-azido-3-methyloct-1-enyl]-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for (1S,2S,4R)-2-[(E,3S)-3-azido-3-methyloct-1-enyl]-4-methyl-1-propan-2-ylcyclohexane is CCCCC[C@@](C)(/C=C/[C@@H]1C[C@H](C)CC[C@H]1C(C)C)N=[N+]=[N-].
What is the InChIKey of (1S,2S,4R)-2-[(E,3S)-3-azido-3-methyloct-1-enyl]-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is MVFUWJBTEJNEFF-IDAUYRIKSA-N. The full InChI is InChI=1S/C19H35N3/c1-6-7-8-12-19(5,21-22-20)13-11-17-14-16(4)9-10-18(17)15(2)3/h11,13,15-18H,6-10,12,14H2,1-5H3/b13-11+/t16-,17-,18+,19+/m1/s1.
What are the key properties of (1S,2S,4R)-2-[(E,3S)-3-azido-3-methyloct-1-enyl]-4-methyl-1-propan-2-ylcyclohexane?
(1S,2S,4R)-2-[(E,3S)-3-azido-3-methyloct-1-enyl]-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 305.51 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-2-[(E,3S)-3-azido-3-methyloct-1-enyl]-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 102589569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).