(2R)-2-[(1R)-4-methyl-1-(3-methylbut-2-enylamino)cyclohex-3-en-1-yl]but-3-en-2-ol

C16H27NO — CID 139454590

IUPAC(2R)-2-[(1R)-4-methyl-1-(3-methylbut-2-enylamino)cyclohex-3-en-1-yl]but-3-en-2-ol
SMILESC=C[C@@](C)(O)[C@]1(NCC=C(C)C)CC=C(C)CC1
InChIInChI=1S/C16H27NO/c1-6-15(5,18)16(17-12-9-13(2)3)10-7-14(4)8-11-16/h6-7,9,17-18H,1,8,10-12H2,2-5H3/t15-,16+/m1/s1
InChIKeyKHIDQBXXOJIOJR-CVEARBPZSA-N
MW249.40 g/mol
LogP3.35
Rot. Bonds5

About (2R)-2-[(1R)-4-methyl-1-(3-methylbut-2-enylamino)cyclohex-3-en-1-yl]but-3-en-2-ol

(2R)-2-[(1R)-4-methyl-1-(3-methylbut-2-enylamino)cyclohex-3-en-1-yl]but-3-en-2-ol (PubChem CID 139454590) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is (2R)-2-[(1R)-4-methyl-1-(3-methylbut-2-enylamino)cyclohex-3-en-1-yl]but-3-en-2-ol.

Molecular Properties

Compound Name(2R)-2-[(1R)-4-methyl-1-(3-methylbut-2-enylamino)cyclohex-3-en-1-yl]but-3-en-2-ol
PubChem CID139454590
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name(2R)-2-[(1R)-4-methyl-1-(3-methylbut-2-enylamino)cyclohex-3-en-1-yl]but-3-en-2-ol
SMILESC=C[C@@](C)(O)[C@]1(NCC=C(C)C)CC=C(C)CC1
InChIInChI=1S/C16H27NO/c1-6-15(5,18)16(17-12-9-13(2)3)10-7-14(4)8-11-16/h6-7,9,17-18H,1,8,10-12H2,2-5H3/t15-,16+/m1/s1
InChIKeyKHIDQBXXOJIOJR-CVEARBPZSA-N
XLogP3.35
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-4-methyl-1-(3-methylbut-2-enylamino)cyclohex-3-en-1-yl]but-3-en-2-ol?
The IUPAC name of (2R)-2-[(1R)-4-methyl-1-(3-methylbut-2-enylamino)cyclohex-3-en-1-yl]but-3-en-2-ol (CID 139454590) is (2R)-2-[(1R)-4-methyl-1-(3-methylbut-2-enylamino)cyclohex-3-en-1-yl]but-3-en-2-ol.
What is the SMILES notation for (2R)-2-[(1R)-4-methyl-1-(3-methylbut-2-enylamino)cyclohex-3-en-1-yl]but-3-en-2-ol?
The canonical SMILES for (2R)-2-[(1R)-4-methyl-1-(3-methylbut-2-enylamino)cyclohex-3-en-1-yl]but-3-en-2-ol is C=C[C@@](C)(O)[C@]1(NCC=C(C)C)CC=C(C)CC1.
What is the InChIKey of (2R)-2-[(1R)-4-methyl-1-(3-methylbut-2-enylamino)cyclohex-3-en-1-yl]but-3-en-2-ol?
The InChIKey is KHIDQBXXOJIOJR-CVEARBPZSA-N. The full InChI is InChI=1S/C16H27NO/c1-6-15(5,18)16(17-12-9-13(2)3)10-7-14(4)8-11-16/h6-7,9,17-18H,1,8,10-12H2,2-5H3/t15-,16+/m1/s1.
What are the key properties of (2R)-2-[(1R)-4-methyl-1-(3-methylbut-2-enylamino)cyclohex-3-en-1-yl]but-3-en-2-ol?
(2R)-2-[(1R)-4-methyl-1-(3-methylbut-2-enylamino)cyclohex-3-en-1-yl]but-3-en-2-ol has a molecular weight of 249.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R)-4-methyl-1-(3-methylbut-2-enylamino)cyclohex-3-en-1-yl]but-3-en-2-ol is sourced from PubChem (CID 139454590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).