1-[[(3R)-2,4-dimethylpent-1-en-3-yl]amino]-3-ethenyl-5-methylhexan-1-ol

C16H31NO — CID 88588470

IUPAC1-[[(3R)-2,4-dimethylpent-1-en-3-yl]amino]-3-ethenyl-5-methylhexan-1-ol
SMILESC=CC(CC(C)C)CC(O)N[C@@H](C(=C)C)C(C)C
InChIInChI=1S/C16H31NO/c1-8-14(9-11(2)3)10-15(18)17-16(12(4)5)13(6)7/h8,11,13-18H,1,4,9-10H2,2-3,5-7H3/t14?,15?,16-/m0/s1
InChIKeyPKTLKTGEAWBTMJ-GPANFISMSA-N
MW253.43 g/mol
LogP3.73
Rot. Bonds9

About 1-[[(3R)-2,4-dimethylpent-1-en-3-yl]amino]-3-ethenyl-5-methylhexan-1-ol

1-[[(3R)-2,4-dimethylpent-1-en-3-yl]amino]-3-ethenyl-5-methylhexan-1-ol (PubChem CID 88588470) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 1-[[(3R)-2,4-dimethylpent-1-en-3-yl]amino]-3-ethenyl-5-methylhexan-1-ol.

Molecular Properties

Compound Name1-[[(3R)-2,4-dimethylpent-1-en-3-yl]amino]-3-ethenyl-5-methylhexan-1-ol
PubChem CID88588470
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name1-[[(3R)-2,4-dimethylpent-1-en-3-yl]amino]-3-ethenyl-5-methylhexan-1-ol
SMILESC=CC(CC(C)C)CC(O)N[C@@H](C(=C)C)C(C)C
InChIInChI=1S/C16H31NO/c1-8-14(9-11(2)3)10-15(18)17-16(12(4)5)13(6)7/h8,11,13-18H,1,4,9-10H2,2-3,5-7H3/t14?,15?,16-/m0/s1
InChIKeyPKTLKTGEAWBTMJ-GPANFISMSA-N
XLogP3.73
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-2,4-dimethylpent-1-en-3-yl]amino]-3-ethenyl-5-methylhexan-1-ol?
The IUPAC name of 1-[[(3R)-2,4-dimethylpent-1-en-3-yl]amino]-3-ethenyl-5-methylhexan-1-ol (CID 88588470) is 1-[[(3R)-2,4-dimethylpent-1-en-3-yl]amino]-3-ethenyl-5-methylhexan-1-ol.
What is the SMILES notation for 1-[[(3R)-2,4-dimethylpent-1-en-3-yl]amino]-3-ethenyl-5-methylhexan-1-ol?
The canonical SMILES for 1-[[(3R)-2,4-dimethylpent-1-en-3-yl]amino]-3-ethenyl-5-methylhexan-1-ol is C=CC(CC(C)C)CC(O)N[C@@H](C(=C)C)C(C)C.
What is the InChIKey of 1-[[(3R)-2,4-dimethylpent-1-en-3-yl]amino]-3-ethenyl-5-methylhexan-1-ol?
The InChIKey is PKTLKTGEAWBTMJ-GPANFISMSA-N. The full InChI is InChI=1S/C16H31NO/c1-8-14(9-11(2)3)10-15(18)17-16(12(4)5)13(6)7/h8,11,13-18H,1,4,9-10H2,2-3,5-7H3/t14?,15?,16-/m0/s1.
What are the key properties of 1-[[(3R)-2,4-dimethylpent-1-en-3-yl]amino]-3-ethenyl-5-methylhexan-1-ol?
1-[[(3R)-2,4-dimethylpent-1-en-3-yl]amino]-3-ethenyl-5-methylhexan-1-ol has a molecular weight of 253.43 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-2,4-dimethylpent-1-en-3-yl]amino]-3-ethenyl-5-methylhexan-1-ol is sourced from PubChem (CID 88588470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).