(5R)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7-hexahydroazulene

C20H32 — CID 162999007

IUPAC(5R)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7-hexahydroazulene
SMILESCC(C)=CCC[C@@H](C)[C@@H]1CCC(C)=C2CC=C(C)C2C1
InChIInChI=1S/C20H32/c1-14(2)7-6-8-15(3)18-11-9-16(4)19-12-10-17(5)20(19)13-18/h7,10,15,18,20H,6,8-9,11-13H2,1-5H3/t15-,18-,20?/m1/s1
InChIKeyAQZFYUBSXFZWBP-ILPDQNMUSA-N
MW272.48 g/mol
LogP6.45
Rot. Bonds4

About (5R)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7-hexahydroazulene

(5R)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7-hexahydroazulene (PubChem CID 162999007) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is (5R)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7-hexahydroazulene.

Molecular Properties

Compound Name(5R)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7-hexahydroazulene
PubChem CID162999007
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name(5R)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7-hexahydroazulene
SMILESCC(C)=CCC[C@@H](C)[C@@H]1CCC(C)=C2CC=C(C)C2C1
InChIInChI=1S/C20H32/c1-14(2)7-6-8-15(3)18-11-9-16(4)19-12-10-17(5)20(19)13-18/h7,10,15,18,20H,6,8-9,11-13H2,1-5H3/t15-,18-,20?/m1/s1
InChIKeyAQZFYUBSXFZWBP-ILPDQNMUSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1E,4E,8R)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde
CID 163028991
3-hydroxy-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexan-1-one
CID 11075064
5-methyl-1-[(1S)-4-methylcyclohex-3-en-1-yl]hex-4-en-1-ol
CID 122522261
(3aS,4R,5S,8aR)-3-methyl-5-(6-methylhept-5-en-2-yl)-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol
CID 23426378
(1S,2S,5R)-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexan-1-ol
CID 57387115
(1R,3aS,4R,5S,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-1,4-diol
CID 101316750
(3S)-3-[(2R)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene
CID 11106487
(3R)-3-[(2R)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene
CID 102426665
(2S,6S,7S,8S)-1,3-dimethyl-8-(6-methylhept-5-en-2-yl)tricyclo[4.4.0.02,7]dec-3-ene
CID 162971766
4,5,6,7-tetramethyl-1-(6-methylhept-5-en-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 21029318
3-hydroxy-4-(6-methylhept-5-en-2-yl)cyclohexene-1-carboxylic acid
CID 162944174
(3aR,4R,5R)-5-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-4-ol
CID 163186017

Frequently Asked Questions

What is the IUPAC name of (5R)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7-hexahydroazulene?
The IUPAC name of (5R)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7-hexahydroazulene (CID 162999007) is (5R)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7-hexahydroazulene.
What is the SMILES notation for (5R)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7-hexahydroazulene?
The canonical SMILES for (5R)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7-hexahydroazulene is CC(C)=CCC[C@@H](C)[C@@H]1CCC(C)=C2CC=C(C)C2C1.
What is the InChIKey of (5R)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7-hexahydroazulene?
The InChIKey is AQZFYUBSXFZWBP-ILPDQNMUSA-N. The full InChI is InChI=1S/C20H32/c1-14(2)7-6-8-15(3)18-11-9-16(4)19-12-10-17(5)20(19)13-18/h7,10,15,18,20H,6,8-9,11-13H2,1-5H3/t15-,18-,20?/m1/s1.
What are the key properties of (5R)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7-hexahydroazulene?
(5R)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7-hexahydroazulene has a molecular weight of 272.48 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7-hexahydroazulene is sourced from PubChem (CID 162999007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).