(2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol

C16H31NO — CID 57254816

IUPAC(2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol
SMILESC=CC[C@@H](C(C)C)[C@H](O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C16H31NO/c1-4-8-14(12(2)3)16(18)15(17)11-13-9-6-5-7-10-13/h4,12-16,18H,1,5-11,17H2,2-3H3/t14-,15-,16-/m0/s1
InChIKeyDVMMEXWAEGQYTN-JYJNAYRXSA-N
MW253.43 g/mol
LogP3.49
Rot. Bonds7

About (2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol

(2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol (PubChem CID 57254816) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is (2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol.

Molecular Properties

Compound Name(2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol
PubChem CID57254816
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name(2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol
SMILESC=CC[C@@H](C(C)C)[C@H](O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C16H31NO/c1-4-8-14(12(2)3)16(18)15(17)11-13-9-6-5-7-10-13/h4,12-16,18H,1,5-11,17H2,2-3H3/t14-,15-,16-/m0/s1
InChIKeyDVMMEXWAEGQYTN-JYJNAYRXSA-N
XLogP3.49
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol with MolForge

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Related Compounds

Amaminol A
CID 10265530
(3S,4R)-1-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-4-aminopentan-3-ol
CID 10016367
4-Amino-5-cyclohexylpent-1-en-3-ol
CID 14478713
(3S,4S)-3-Hydroxy-4-amino-5-cyclohexyl-1-pentene
CID 14478714
(3R,4S)-4-amino-5-cyclohexylpent-1-en-3-ol
CID 18642362
2-Amino-1-cyclohexyl-5-propan-2-ylhept-6-en-3-ol
CID 19736480
1-Amino-2-methyl-7-propan-2-ylnon-8-en-1-ol
CID 19790828
2-Amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol;hydrochloride
CID 19790992
2-Amino-1-cyclohexyl-4-sulfanylhept-6-en-3-ol
CID 20044156
2-Amino-1-cyclohexyl-4-sulfanylhept-6-en-3-ol;hydrochloride
CID 20044171
2-Amino-1-cyclohexylhex-5-en-3-ol
CID 53750835
(alphaS,betaS)-beta-amino-alpha-[(S)-2-isopropyl-3-butenyl]cyclohexanepropanol
CID 54059668

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol?
The IUPAC name of (2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol (CID 57254816) is (2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol.
What is the SMILES notation for (2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol?
The canonical SMILES for (2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol is C=CC[C@@H](C(C)C)[C@H](O)[C@@H](N)CC1CCCCC1.
What is the InChIKey of (2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol?
The InChIKey is DVMMEXWAEGQYTN-JYJNAYRXSA-N. The full InChI is InChI=1S/C16H31NO/c1-4-8-14(12(2)3)16(18)15(17)11-13-9-6-5-7-10-13/h4,12-16,18H,1,5-11,17H2,2-3H3/t14-,15-,16-/m0/s1.
What are the key properties of (2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol?
(2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol has a molecular weight of 253.43 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol is sourced from PubChem (CID 57254816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).