(1R,4S,9S,10R,14R)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene-13-carbonitrile

C20H29N — CID 11231428

IUPAC(1R,4S,9S,10R,14R)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene-13-carbonitrile
SMILESCC1(C)CCC[C@]2(C)[C@H]3CCC(C#N)[C@H]4C=C[C@]43CC[C@@H]12
InChIInChI=1S/C20H29N/c1-18(2)9-4-10-19(3)16(18)8-12-20-11-7-15(20)14(13-21)5-6-17(19)20/h7,11,14-17H,4-6,8-10,12H2,1-3H3/t14?,15-,16+,17-,19+,20+/m1/s1
InChIKeyDLPNOOCWDPKCRP-YWXVVYKXSA-N
MW283.46 g/mol
LogP5.33
Rot. Bonds

About (1R,4S,9S,10R,14R)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene-13-carbonitrile

(1R,4S,9S,10R,14R)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene-13-carbonitrile (PubChem CID 11231428) has the molecular formula C20H29N and a molecular weight of 283.46 g/mol. Its IUPAC name is (1R,4S,9S,10R,14R)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene-13-carbonitrile.

Molecular Properties

Compound Name(1R,4S,9S,10R,14R)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene-13-carbonitrile
PubChem CID11231428
Molecular FormulaC20H29N
Molecular Weight283.46 g/mol
Exact Mass283.23
IUPAC Name(1R,4S,9S,10R,14R)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene-13-carbonitrile
SMILESCC1(C)CCC[C@]2(C)[C@H]3CCC(C#N)[C@H]4C=C[C@]43CC[C@@H]12
InChIInChI=1S/C20H29N/c1-18(2)9-4-10-19(3)16(18)8-12-20-11-7-15(20)14(13-21)5-6-17(19)20/h7,11,14-17H,4-6,8-10,12H2,1-3H3/t14?,15-,16+,17-,19+,20+/m1/s1
InChIKeyDLPNOOCWDPKCRP-YWXVVYKXSA-N
XLogP5.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.46
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 10063393
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CID 162890936
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CID 15600013
CID 59886608
CID 59886608
(2R,4aR,4bS,8aS,10aR)-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-diol
CID 53236772
(1S,4aS,4bR,8aR,10aS)-1-(iodomethyl)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene
CID 11047648
(1S,5R,6S,11R,15R,23S)-1,5,6,7,11,15,19,19,23-nonamethylhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-7-ene
CID 10743294
(3R,4aR,4bS,10aR)-1-ethenyl-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-ol
CID 101476358
(4aR,10aS,10bR)-3,3,4a,7,7,10a-hexamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
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Frequently Asked Questions

What is the IUPAC name of (1R,4S,9S,10R,14R)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene-13-carbonitrile?
The IUPAC name of (1R,4S,9S,10R,14R)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene-13-carbonitrile (CID 11231428) is (1R,4S,9S,10R,14R)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene-13-carbonitrile.
What is the SMILES notation for (1R,4S,9S,10R,14R)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene-13-carbonitrile?
The canonical SMILES for (1R,4S,9S,10R,14R)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene-13-carbonitrile is CC1(C)CCC[C@]2(C)[C@H]3CCC(C#N)[C@H]4C=C[C@]43CC[C@@H]12.
What is the InChIKey of (1R,4S,9S,10R,14R)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene-13-carbonitrile?
The InChIKey is DLPNOOCWDPKCRP-YWXVVYKXSA-N. The full InChI is InChI=1S/C20H29N/c1-18(2)9-4-10-19(3)16(18)8-12-20-11-7-15(20)14(13-21)5-6-17(19)20/h7,11,14-17H,4-6,8-10,12H2,1-3H3/t14?,15-,16+,17-,19+,20+/m1/s1.
What are the key properties of (1R,4S,9S,10R,14R)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene-13-carbonitrile?
(1R,4S,9S,10R,14R)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene-13-carbonitrile has a molecular weight of 283.46 g/mol, XLogP of 5.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,9S,10R,14R)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene-13-carbonitrile is sourced from PubChem (CID 11231428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).