(2S)-1-[(1S)-2-amino-1-[(2S)-4-methyl-2-propan-2-ylpent-3-enyl]cyclohexyl]propan-2-ol

C18H35NO — CID 57209083

IUPAC(2S)-1-[(1S)-2-amino-1-[(2S)-4-methyl-2-propan-2-ylpent-3-enyl]cyclohexyl]propan-2-ol
SMILESCC(C)=C[C@@H](C[C@]1(C[C@H](C)O)CCCCC1N)C(C)C
InChIInChI=1S/C18H35NO/c1-13(2)10-16(14(3)4)12-18(11-15(5)20)9-7-6-8-17(18)19/h10,14-17,20H,6-9,11-12,19H2,1-5H3/t15-,16-,17?,18+/m0/s1
InChIKeyVDXZJEZAZKTPEP-UKSPMXFCSA-N
MW281.48 g/mol
LogP4.27
Rot. Bonds6

About (2S)-1-[(1S)-2-amino-1-[(2S)-4-methyl-2-propan-2-ylpent-3-enyl]cyclohexyl]propan-2-ol

(2S)-1-[(1S)-2-amino-1-[(2S)-4-methyl-2-propan-2-ylpent-3-enyl]cyclohexyl]propan-2-ol (PubChem CID 57209083) has the molecular formula C18H35NO and a molecular weight of 281.48 g/mol. Its IUPAC name is (2S)-1-[(1S)-2-amino-1-[(2S)-4-methyl-2-propan-2-ylpent-3-enyl]cyclohexyl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(1S)-2-amino-1-[(2S)-4-methyl-2-propan-2-ylpent-3-enyl]cyclohexyl]propan-2-ol
PubChem CID57209083
Molecular FormulaC18H35NO
Molecular Weight281.48 g/mol
Exact Mass281.27
IUPAC Name(2S)-1-[(1S)-2-amino-1-[(2S)-4-methyl-2-propan-2-ylpent-3-enyl]cyclohexyl]propan-2-ol
SMILESCC(C)=C[C@@H](C[C@]1(C[C@H](C)O)CCCCC1N)C(C)C
InChIInChI=1S/C18H35NO/c1-13(2)10-16(14(3)4)12-18(11-15(5)20)9-7-6-8-17(18)19/h10,14-17,20H,6-9,11-12,19H2,1-5H3/t15-,16-,17?,18+/m0/s1
InChIKeyVDXZJEZAZKTPEP-UKSPMXFCSA-N
XLogP4.27
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.48
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Aplidiasphingosine
CID 42608352
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(1S)-1-[(1S,4S)-4-[(3S,8Z)-5-[(1R)-1-aminoethyl]-8-(2-fluoroethylidene)-11-methyldodec-11-en-3-yl]cyclohex-2-en-1-yl]ethanol
CID 89393262
8,16-Octadecadiene-1,3,14-triol, 2-amino-5,9,13,17-tetramethyl-, (2S,3S,5S,8E,13R,14S)-
CID 6440417
(6E)-9-amino-11-methyl-10-prop-2-enyl-1-[(6S)-2,2,6-trimethylcyclohexyl]tetradeca-6,13-dien-3-ol
CID 68235662
(1S,2S)-2-amino-1-[1-[(2S)-4-methyl-2-propan-2-ylpent-3-enyl]cyclohexyl]propan-1-ol
CID 70107117
(2R,3R)-2-amino-3-(4-tert-butylcyclohexen-1-yl)butan-1-ol
CID 71002952
(1R,2S)-2-amino-1-(4-tert-butylcyclohexen-1-yl)propane-1,3-diol
CID 71003021
5-Amino-2,6-dicyclohexyl-6-methylcyclohex-3-en-1-ol
CID 71235625
2-[4-Amino-3-methyl-3-(1-methylcyclohex-3-en-1-yl)cyclohexyl]-3,5-dimethylcyclohexen-1-ol
CID 71235763
2-Amino-5,9,13,17-tetramethyloctadeca-8,16-diene-1,3,14-triol
CID 71439868
2-Amino-3-(4-tert-butylcyclohexen-1-yl)butan-1-ol
CID 77978667

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S)-2-amino-1-[(2S)-4-methyl-2-propan-2-ylpent-3-enyl]cyclohexyl]propan-2-ol?
The IUPAC name of (2S)-1-[(1S)-2-amino-1-[(2S)-4-methyl-2-propan-2-ylpent-3-enyl]cyclohexyl]propan-2-ol (CID 57209083) is (2S)-1-[(1S)-2-amino-1-[(2S)-4-methyl-2-propan-2-ylpent-3-enyl]cyclohexyl]propan-2-ol.
What is the SMILES notation for (2S)-1-[(1S)-2-amino-1-[(2S)-4-methyl-2-propan-2-ylpent-3-enyl]cyclohexyl]propan-2-ol?
The canonical SMILES for (2S)-1-[(1S)-2-amino-1-[(2S)-4-methyl-2-propan-2-ylpent-3-enyl]cyclohexyl]propan-2-ol is CC(C)=C[C@@H](C[C@]1(C[C@H](C)O)CCCCC1N)C(C)C.
What is the InChIKey of (2S)-1-[(1S)-2-amino-1-[(2S)-4-methyl-2-propan-2-ylpent-3-enyl]cyclohexyl]propan-2-ol?
The InChIKey is VDXZJEZAZKTPEP-UKSPMXFCSA-N. The full InChI is InChI=1S/C18H35NO/c1-13(2)10-16(14(3)4)12-18(11-15(5)20)9-7-6-8-17(18)19/h10,14-17,20H,6-9,11-12,19H2,1-5H3/t15-,16-,17?,18+/m0/s1.
What are the key properties of (2S)-1-[(1S)-2-amino-1-[(2S)-4-methyl-2-propan-2-ylpent-3-enyl]cyclohexyl]propan-2-ol?
(2S)-1-[(1S)-2-amino-1-[(2S)-4-methyl-2-propan-2-ylpent-3-enyl]cyclohexyl]propan-2-ol has a molecular weight of 281.48 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S)-2-amino-1-[(2S)-4-methyl-2-propan-2-ylpent-3-enyl]cyclohexyl]propan-2-ol is sourced from PubChem (CID 57209083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).